[1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-4-methylpyrazol-3-yl]methanol;2,6-dichloropyridine-4-carbonitrile;4,4-difluorocyclohexan-1-amine;ethyl 1-(6-chloro-4-cyano-2-pyridinyl)-4-methylpyrazole-3-carboxylate;ethyl 1-[4-cyano-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-4-methylpyrazole-3-carboxylate;ethyl 4-methyl-1H-pyrazole-5-carboxylate

C68H78Cl3F6N19O7 — CID 157119924

IUPAC[1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-4-methylpyrazol-3-yl]methanol;2,6-dichloropyridine-4-carbonitrile;4,4-difluorocyclohexan-1-amine;ethyl 1-(6-chloro-4-cyano-2-pyridinyl)-4-methylpyrazole-3-carboxylate;ethyl 1-[4-cyano-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-4-methylpyrazole-3-carboxylate;ethyl 4-methyl-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1C.CCOC(=O)c1nn(-c2cc(C#N)cc(Cl)n2)cc1C.CCOC(=O)c1nn(-c2cc(C#N)cc(NC3CCC(F)(F)CC3)n2)cc1C.Cc1cn(-c2cc(CN)cc(NC3CCC(F)(F)CC3)n2)nc1CO.N#Cc1cc(Cl)nc(Cl)c1.NC1CCC(F)(F)CC1
InChIInChI=1S/C19H21F2N5O2.C17H23F2N5O.C13H11ClN4O2.C7H10N2O2.C6H2Cl2N2.C6H11F2N/c1-3-28-18(27)17-12(2)11-26(25-17)16-9-13(10-22)8-15(24-16)23-14-4-6-19(20,21)7-5-14;1-11-9-24(23-14(11)10-25)16-7-12(8-20)6-15(22-16)21-13-2-4-17(18,19)5-3-13;1-3-20-13(19)12-8(2)7-18(17-12)11-5-9(6-15)4-10(14)16-11;1-3-11-7(10)6-5(2)4-8-9-6;7-5-1-4(3-9)2-6(8)10-5;7-6(8)3-1-5(9)2-4-6/h8-9,11,14H,3-7H2,1-2H3,(H,23,24);6-7,9,13,25H,2-5,8,10,20H2,1H3,(H,21,22);4-5,7H,3H2,1-2H3;4H,3H2,1-2H3,(H,8,9);1-2H;5H,1-4,9H2
InChIKeyAHVRNXWETLCURV-UHFFFAOYSA-N
MW1493.84 g/mol
LogP13.09
Rot. Bonds15

About [1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-4-methylpyrazol-3-yl]methanol;2,6-dichloropyridine-4-carbonitrile;4,4-difluorocyclohexan-1-amine;ethyl 1-(6-chloro-4-cyano-2-pyridinyl)-4-methylpyrazole-3-carboxylate;ethyl 1-[4-cyano-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-4-methylpyrazole-3-carboxylate;ethyl 4-methyl-1H-pyrazole-5-carboxylate

[1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-4-methylpyrazol-3-yl]methanol;2,6-dichloropyridine-4-carbonitrile;4,4-difluorocyclohexan-1-amine;ethyl 1-(6-chloro-4-cyano-2-pyridinyl)-4-methylpyrazole-3-carboxylate;ethyl 1-[4-cyano-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-4-methylpyrazole-3-carboxylate;ethyl 4-methyl-1H-pyrazole-5-carboxylate (PubChem CID 157119924) has the molecular formula C68H78Cl3F6N19O7 and a molecular weight of 1493.84 g/mol. Its IUPAC name is [1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-4-methylpyrazol-3-yl]methanol;2,6-dichloropyridine-4-carbonitrile;4,4-difluorocyclohexan-1-amine;ethyl 1-(6-chloro-4-cyano-2-pyridinyl)-4-methylpyrazole-3-carboxylate;ethyl 1-[4-cyano-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-4-methylpyrazole-3-carboxylate;ethyl 4-methyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name[1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-4-methylpyrazol-3-yl]methanol;2,6-dichloropyridine-4-carbonitrile;4,4-difluorocyclohexan-1-amine;ethyl 1-(6-chloro-4-cyano-2-pyridinyl)-4-methylpyrazole-3-carboxylate;ethyl 1-[4-cyano-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-4-methylpyrazole-3-carboxylate;ethyl 4-methyl-1H-pyrazole-5-carboxylate
PubChem CID157119924
Molecular FormulaC68H78Cl3F6N19O7
Molecular Weight1493.84 g/mol
Exact Mass1491.53
IUPAC Name[1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-4-methylpyrazol-3-yl]methanol;2,6-dichloropyridine-4-carbonitrile;4,4-difluorocyclohexan-1-amine;ethyl 1-(6-chloro-4-cyano-2-pyridinyl)-4-methylpyrazole-3-carboxylate;ethyl 1-[4-cyano-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-4-methylpyrazole-3-carboxylate;ethyl 4-methyl-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1C.CCOC(=O)c1nn(-c2cc(C#N)cc(Cl)n2)cc1C.CCOC(=O)c1nn(-c2cc(C#N)cc(NC3CCC(F)(F)CC3)n2)cc1C.Cc1cn(-c2cc(CN)cc(NC3CCC(F)(F)CC3)n2)nc1CO.N#Cc1cc(Cl)nc(Cl)c1.NC1CCC(F)(F)CC1
InChIInChI=1S/C19H21F2N5O2.C17H23F2N5O.C13H11ClN4O2.C7H10N2O2.C6H2Cl2N2.C6H11F2N/c1-3-28-18(27)17-12(2)11-26(25-17)16-9-13(10-22)8-15(24-16)23-14-4-6-19(20,21)7-5-14;1-11-9-24(23-14(11)10-25)16-7-12(8-20)6-15(22-16)21-13-2-4-17(18,19)5-3-13;1-3-20-13(19)12-8(2)7-18(17-12)11-5-9(6-15)4-10(14)16-11;1-3-11-7(10)6-5(2)4-8-9-6;7-5-1-4(3-9)2-6(8)10-5;7-6(8)3-1-5(9)2-4-6/h8-9,11,14H,3-7H2,1-2H3,(H,23,24);6-7,9,13,25H,2-5,8,10,20H2,1H3,(H,21,22);4-5,7H,3H2,1-2H3;4H,3H2,1-2H3,(H,8,9);1-2H;5H,1-4,9H2
InChIKeyAHVRNXWETLCURV-UHFFFAOYSA-N
XLogP13.09
TPSA380.30 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds15
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001493.84
LogP ≤ 513.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-4-methylpyrazol-3-yl]methanol;2,6-dichloropyridine-4-carbonitrile;4,4-difluorocyclohexan-1-amine;ethyl 1-(6-chloro-4-cyano-2-pyridinyl)-4-methylpyrazole-3-carboxylate;ethyl 1-[4-cyano-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-4-methylpyrazole-3-carboxylate;ethyl 4-methyl-1H-pyrazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-4-methylpyrazol-3-yl]methanol;2,6-dichloropyridine-4-carbonitrile;4,4-difluorocyclohexan-1-amine;ethyl 1-(6-chloro-4-cyano-2-pyridinyl)-4-methylpyrazole-3-carboxylate;ethyl 1-[4-cyano-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-4-methylpyrazole-3-carboxylate;ethyl 4-methyl-1H-pyrazole-5-carboxylate?
The IUPAC name of [1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-4-methylpyrazol-3-yl]methanol;2,6-dichloropyridine-4-carbonitrile;4,4-difluorocyclohexan-1-amine;ethyl 1-(6-chloro-4-cyano-2-pyridinyl)-4-methylpyrazole-3-carboxylate;ethyl 1-[4-cyano-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-4-methylpyrazole-3-carboxylate;ethyl 4-methyl-1H-pyrazole-5-carboxylate (CID 157119924) is [1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-4-methylpyrazol-3-yl]methanol;2,6-dichloropyridine-4-carbonitrile;4,4-difluorocyclohexan-1-amine;ethyl 1-(6-chloro-4-cyano-2-pyridinyl)-4-methylpyrazole-3-carboxylate;ethyl 1-[4-cyano-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-4-methylpyrazole-3-carboxylate;ethyl 4-methyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for [1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-4-methylpyrazol-3-yl]methanol;2,6-dichloropyridine-4-carbonitrile;4,4-difluorocyclohexan-1-amine;ethyl 1-(6-chloro-4-cyano-2-pyridinyl)-4-methylpyrazole-3-carboxylate;ethyl 1-[4-cyano-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-4-methylpyrazole-3-carboxylate;ethyl 4-methyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for [1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-4-methylpyrazol-3-yl]methanol;2,6-dichloropyridine-4-carbonitrile;4,4-difluorocyclohexan-1-amine;ethyl 1-(6-chloro-4-cyano-2-pyridinyl)-4-methylpyrazole-3-carboxylate;ethyl 1-[4-cyano-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-4-methylpyrazole-3-carboxylate;ethyl 4-methyl-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]ncc1C.CCOC(=O)c1nn(-c2cc(C#N)cc(Cl)n2)cc1C.CCOC(=O)c1nn(-c2cc(C#N)cc(NC3CCC(F)(F)CC3)n2)cc1C.Cc1cn(-c2cc(CN)cc(NC3CCC(F)(F)CC3)n2)nc1CO.N#Cc1cc(Cl)nc(Cl)c1.NC1CCC(F)(F)CC1.
What is the InChIKey of [1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-4-methylpyrazol-3-yl]methanol;2,6-dichloropyridine-4-carbonitrile;4,4-difluorocyclohexan-1-amine;ethyl 1-(6-chloro-4-cyano-2-pyridinyl)-4-methylpyrazole-3-carboxylate;ethyl 1-[4-cyano-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-4-methylpyrazole-3-carboxylate;ethyl 4-methyl-1H-pyrazole-5-carboxylate?
The InChIKey is AHVRNXWETLCURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5O2.C17H23F2N5O.C13H11ClN4O2.C7H10N2O2.C6H2Cl2N2.C6H11F2N/c1-3-28-18(27)17-12(2)11-26(25-17)16-9-13(10-22)8-15(24-16)23-14-4-6-19(20,21)7-5-14;1-11-9-24(23-14(11)10-25)16-7-12(8-20)6-15(22-16)21-13-2-4-17(18,19)5-3-13;1-3-20-13(19)12-8(2)7-18(17-12)11-5-9(6-15)4-10(14)16-11;1-3-11-7(10)6-5(2)4-8-9-6;7-5-1-4(3-9)2-6(8)10-5;7-6(8)3-1-5(9)2-4-6/h8-9,11,14H,3-7H2,1-2H3,(H,23,24);6-7,9,13,25H,2-5,8,10,20H2,1H3,(H,21,22);4-5,7H,3H2,1-2H3;4H,3H2,1-2H3,(H,8,9);1-2H;5H,1-4,9H2.
What are the key properties of [1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-4-methylpyrazol-3-yl]methanol;2,6-dichloropyridine-4-carbonitrile;4,4-difluorocyclohexan-1-amine;ethyl 1-(6-chloro-4-cyano-2-pyridinyl)-4-methylpyrazole-3-carboxylate;ethyl 1-[4-cyano-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-4-methylpyrazole-3-carboxylate;ethyl 4-methyl-1H-pyrazole-5-carboxylate?
[1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-4-methylpyrazol-3-yl]methanol;2,6-dichloropyridine-4-carbonitrile;4,4-difluorocyclohexan-1-amine;ethyl 1-(6-chloro-4-cyano-2-pyridinyl)-4-methylpyrazole-3-carboxylate;ethyl 1-[4-cyano-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-4-methylpyrazole-3-carboxylate;ethyl 4-methyl-1H-pyrazole-5-carboxylate has a molecular weight of 1493.84 g/mol, XLogP of 13.09, 15 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-4-methylpyrazol-3-yl]methanol;2,6-dichloropyridine-4-carbonitrile;4,4-difluorocyclohexan-1-amine;ethyl 1-(6-chloro-4-cyano-2-pyridinyl)-4-methylpyrazole-3-carboxylate;ethyl 1-[4-cyano-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]-4-methylpyrazole-3-carboxylate;ethyl 4-methyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 157119924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).