7-[[(2S)-2-cyanopyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;7-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[methoxy(methyl)amino]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(3-oxopiperazin-1-yl)methyl]quinoline-2-carboxamide

C107H103F5N18O8 — CID 161481265

IUPAC7-[[(2S)-2-cyanopyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;7-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[methoxy(methyl)amino]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(3-oxopiperazin-1-yl)methyl]quinoline-2-carboxamide
SMILESCN(C)C1CCN(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)C1.CON(C)Cc1ccc2c(-c3ccc(F)cc3)cc(C(N)=O)nc2c1.CO[C@H]1CCN(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)C1.N#C[C@@H]1CCCN1Cc1ccc2c(-c3ccc(F)cc3)cc(C(N)=O)nc2c1.NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CN3CCNC(=O)C3)cc2n1
InChIInChI=1S/C23H25FN4O.C22H19FN4O.C22H22FN3O2.C21H19FN4O2.C19H18FN3O2/c1-27(2)18-9-10-28(14-18)13-15-3-8-19-20(16-4-6-17(24)7-5-16)12-22(23(25)29)26-21(19)11-15;23-16-6-4-15(5-7-16)19-11-21(22(25)28)26-20-10-14(3-8-18(19)20)13-27-9-1-2-17(27)12-24;1-28-17-8-9-26(13-17)12-14-2-7-18-19(15-3-5-16(23)6-4-15)11-21(22(24)27)25-20(18)10-14;22-15-4-2-14(3-5-15)17-10-19(21(23)28)25-18-9-13(1-6-16(17)18)11-26-8-7-24-20(27)12-26;1-23(25-2)11-12-3-8-15-16(13-4-6-14(20)7-5-13)10-18(19(21)24)22-17(15)9-12/h3-8,11-12,18H,9-10,13-14H2,1-2H3,(H2,25,29);3-8,10-11,17H,1-2,9,13H2,(H2,25,28);2-7,10-11,17H,8-9,12-13H2,1H3,(H2,24,27);1-6,9-10H,7-8,11-12H2,(H2,23,28)(H,24,27);3-10H,11H2,1-2H3,(H2,21,24)/t;2*17-;;/m.00../s1
InChIKeyWEJPMIQRZQBMJG-RSNWKDHCSA-N
MW1864.11 g/mol
LogP15.47
Rot. Bonds23

About 7-[[(2S)-2-cyanopyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;7-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[methoxy(methyl)amino]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(3-oxopiperazin-1-yl)methyl]quinoline-2-carboxamide

7-[[(2S)-2-cyanopyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;7-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[methoxy(methyl)amino]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(3-oxopiperazin-1-yl)methyl]quinoline-2-carboxamide (PubChem CID 161481265) has the molecular formula C107H103F5N18O8 and a molecular weight of 1864.11 g/mol. Its IUPAC name is 7-[[(2S)-2-cyanopyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;7-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[methoxy(methyl)amino]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(3-oxopiperazin-1-yl)methyl]quinoline-2-carboxamide.

Molecular Properties

Compound Name7-[[(2S)-2-cyanopyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;7-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[methoxy(methyl)amino]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(3-oxopiperazin-1-yl)methyl]quinoline-2-carboxamide
PubChem CID161481265
Molecular FormulaC107H103F5N18O8
Molecular Weight1864.11 g/mol
Exact Mass1862.81
IUPAC Name7-[[(2S)-2-cyanopyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;7-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[methoxy(methyl)amino]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(3-oxopiperazin-1-yl)methyl]quinoline-2-carboxamide
SMILESCN(C)C1CCN(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)C1.CON(C)Cc1ccc2c(-c3ccc(F)cc3)cc(C(N)=O)nc2c1.CO[C@H]1CCN(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)C1.N#C[C@@H]1CCCN1Cc1ccc2c(-c3ccc(F)cc3)cc(C(N)=O)nc2c1.NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CN3CCNC(=O)C3)cc2n1
InChIInChI=1S/C23H25FN4O.C22H19FN4O.C22H22FN3O2.C21H19FN4O2.C19H18FN3O2/c1-27(2)18-9-10-28(14-18)13-15-3-8-19-20(16-4-6-17(24)7-5-16)12-22(23(25)29)26-21(19)11-15;23-16-6-4-15(5-7-16)19-11-21(22(25)28)26-20-10-14(3-8-18(19)20)13-27-9-1-2-17(27)12-24;1-28-17-8-9-26(13-17)12-14-2-7-18-19(15-3-5-16(23)6-4-15)11-21(22(24)27)25-20(18)10-14;22-15-4-2-14(3-5-15)17-10-19(21(23)28)25-18-9-13(1-6-16(17)18)11-26-8-7-24-20(27)12-26;1-23(25-2)11-12-3-8-15-16(13-4-6-14(20)7-5-13)10-18(19(21)24)22-17(15)9-12/h3-8,11-12,18H,9-10,13-14H2,1-2H3,(H2,25,29);3-8,10-11,17H,1-2,9,13H2,(H2,25,28);2-7,10-11,17H,8-9,12-13H2,1H3,(H2,24,27);1-6,9-10H,7-8,11-12H2,(H2,23,28)(H,24,27);3-10H,11H2,1-2H3,(H2,21,24)/t;2*17-;;/m.00../s1
InChIKeyWEJPMIQRZQBMJG-RSNWKDHCSA-N
XLogP15.47
TPSA370.69 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001864.11
LogP ≤ 515.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-[[(2S)-2-cyanopyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;7-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[methoxy(methyl)amino]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(3-oxopiperazin-1-yl)methyl]quinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[(2S)-2-cyanopyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;7-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[methoxy(methyl)amino]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(3-oxopiperazin-1-yl)methyl]quinoline-2-carboxamide?
The IUPAC name of 7-[[(2S)-2-cyanopyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;7-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[methoxy(methyl)amino]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(3-oxopiperazin-1-yl)methyl]quinoline-2-carboxamide (CID 161481265) is 7-[[(2S)-2-cyanopyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;7-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[methoxy(methyl)amino]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(3-oxopiperazin-1-yl)methyl]quinoline-2-carboxamide.
What is the SMILES notation for 7-[[(2S)-2-cyanopyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;7-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[methoxy(methyl)amino]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(3-oxopiperazin-1-yl)methyl]quinoline-2-carboxamide?
The canonical SMILES for 7-[[(2S)-2-cyanopyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;7-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[methoxy(methyl)amino]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(3-oxopiperazin-1-yl)methyl]quinoline-2-carboxamide is CN(C)C1CCN(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)C1.CON(C)Cc1ccc2c(-c3ccc(F)cc3)cc(C(N)=O)nc2c1.CO[C@H]1CCN(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)C1.N#C[C@@H]1CCCN1Cc1ccc2c(-c3ccc(F)cc3)cc(C(N)=O)nc2c1.NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CN3CCNC(=O)C3)cc2n1.
What is the InChIKey of 7-[[(2S)-2-cyanopyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;7-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[methoxy(methyl)amino]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(3-oxopiperazin-1-yl)methyl]quinoline-2-carboxamide?
The InChIKey is WEJPMIQRZQBMJG-RSNWKDHCSA-N. The full InChI is InChI=1S/C23H25FN4O.C22H19FN4O.C22H22FN3O2.C21H19FN4O2.C19H18FN3O2/c1-27(2)18-9-10-28(14-18)13-15-3-8-19-20(16-4-6-17(24)7-5-16)12-22(23(25)29)26-21(19)11-15;23-16-6-4-15(5-7-16)19-11-21(22(25)28)26-20-10-14(3-8-18(19)20)13-27-9-1-2-17(27)12-24;1-28-17-8-9-26(13-17)12-14-2-7-18-19(15-3-5-16(23)6-4-15)11-21(22(24)27)25-20(18)10-14;22-15-4-2-14(3-5-15)17-10-19(21(23)28)25-18-9-13(1-6-16(17)18)11-26-8-7-24-20(27)12-26;1-23(25-2)11-12-3-8-15-16(13-4-6-14(20)7-5-13)10-18(19(21)24)22-17(15)9-12/h3-8,11-12,18H,9-10,13-14H2,1-2H3,(H2,25,29);3-8,10-11,17H,1-2,9,13H2,(H2,25,28);2-7,10-11,17H,8-9,12-13H2,1H3,(H2,24,27);1-6,9-10H,7-8,11-12H2,(H2,23,28)(H,24,27);3-10H,11H2,1-2H3,(H2,21,24)/t;2*17-;;/m.00../s1.
What are the key properties of 7-[[(2S)-2-cyanopyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;7-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[methoxy(methyl)amino]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(3-oxopiperazin-1-yl)methyl]quinoline-2-carboxamide?
7-[[(2S)-2-cyanopyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;7-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[methoxy(methyl)amino]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(3-oxopiperazin-1-yl)methyl]quinoline-2-carboxamide has a molecular weight of 1864.11 g/mol, XLogP of 15.47, 23 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2S)-2-cyanopyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;7-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[methoxy(methyl)amino]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(3-oxopiperazin-1-yl)methyl]quinoline-2-carboxamide is sourced from PubChem (CID 161481265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).