N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(1-methylindazol-5-yl)benzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzamide

C36H31F5N10O2 — CID 160500545

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(1-methylindazol-5-yl)benzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzamide
SMILESCn1ncc2cc(-c3ccc(C(=O)N[C@@H]4CCN(C#N)C4)c(F)c3)ccc21.N#CN1CC[C@@H](NC(=O)c2ccc(-c3cn[nH]c3C(F)(F)F)cc2F)C1
InChIInChI=1S/C20H18FN5O.C16H13F4N5O/c1-25-19-5-3-13(8-15(19)10-23-25)14-2-4-17(18(21)9-14)20(27)24-16-6-7-26(11-16)12-22;17-13-5-9(12-6-22-24-14(12)16(18,19)20)1-2-11(13)15(26)23-10-3-4-25(7-10)8-21/h2-5,8-10,16H,6-7,11H2,1H3,(H,24,27);1-2,5-6,10H,3-4,7H2,(H,22,24)(H,23,26)/t16-;10-/m11/s1
InChIKeyQRSMKTURUTWACK-FSEUIZJCSA-N
MW730.70 g/mol
LogP5.18
Rot. Bonds6

About N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(1-methylindazol-5-yl)benzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(1-methylindazol-5-yl)benzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzamide (PubChem CID 160500545) has the molecular formula C36H31F5N10O2 and a molecular weight of 730.70 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(1-methylindazol-5-yl)benzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(1-methylindazol-5-yl)benzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzamide
PubChem CID160500545
Molecular FormulaC36H31F5N10O2
Molecular Weight730.70 g/mol
Exact Mass730.26
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(1-methylindazol-5-yl)benzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzamide
SMILESCn1ncc2cc(-c3ccc(C(=O)N[C@@H]4CCN(C#N)C4)c(F)c3)ccc21.N#CN1CC[C@@H](NC(=O)c2ccc(-c3cn[nH]c3C(F)(F)F)cc2F)C1
InChIInChI=1S/C20H18FN5O.C16H13F4N5O/c1-25-19-5-3-13(8-15(19)10-23-25)14-2-4-17(18(21)9-14)20(27)24-16-6-7-26(11-16)12-22;17-13-5-9(12-6-22-24-14(12)16(18,19)20)1-2-11(13)15(26)23-10-3-4-25(7-10)8-21/h2-5,8-10,16H,6-7,11H2,1H3,(H,24,27);1-2,5-6,10H,3-4,7H2,(H,22,24)(H,23,26)/t16-;10-/m11/s1
InChIKeyQRSMKTURUTWACK-FSEUIZJCSA-N
XLogP5.18
TPSA158.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.70
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(1-methylindazol-5-yl)benzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(1-methylindazol-5-yl)benzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzamide (CID 160500545) is N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(1-methylindazol-5-yl)benzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(1-methylindazol-5-yl)benzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(1-methylindazol-5-yl)benzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzamide is Cn1ncc2cc(-c3ccc(C(=O)N[C@@H]4CCN(C#N)C4)c(F)c3)ccc21.N#CN1CC[C@@H](NC(=O)c2ccc(-c3cn[nH]c3C(F)(F)F)cc2F)C1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(1-methylindazol-5-yl)benzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzamide?
The InChIKey is QRSMKTURUTWACK-FSEUIZJCSA-N. The full InChI is InChI=1S/C20H18FN5O.C16H13F4N5O/c1-25-19-5-3-13(8-15(19)10-23-25)14-2-4-17(18(21)9-14)20(27)24-16-6-7-26(11-16)12-22;17-13-5-9(12-6-22-24-14(12)16(18,19)20)1-2-11(13)15(26)23-10-3-4-25(7-10)8-21/h2-5,8-10,16H,6-7,11H2,1H3,(H,24,27);1-2,5-6,10H,3-4,7H2,(H,22,24)(H,23,26)/t16-;10-/m11/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(1-methylindazol-5-yl)benzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(1-methylindazol-5-yl)benzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzamide has a molecular weight of 730.70 g/mol, XLogP of 5.18, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(1-methylindazol-5-yl)benzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzamide is sourced from PubChem (CID 160500545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).