2-amino-N-[(3S,4R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]-4-fluoropyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

C27H23ClF2N6O2 — CID 139580472

IUPAC2-amino-N-[(3S,4R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]-4-fluoropyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCn1cc(-c2cnc(N)c(C(=O)N[C@H]3CN(C(=O)c4ccc(-c5ccc(F)cc5Cl)cc4)C[C@H]3F)c2)cn1
InChIInChI=1S/C27H23ClF2N6O2/c1-35-12-18(11-33-35)17-8-21(25(31)32-10-17)26(37)34-24-14-36(13-23(24)30)27(38)16-4-2-15(3-5-16)20-7-6-19(29)9-22(20)28/h2-12,23-24H,13-14H2,1H3,(H2,31,32)(H,34,37)/t23-,24+/m1/s1
InChIKeySSEIAEIHYSLKIK-RPWUZVMVSA-N
MW536.97 g/mol
LogP4.12
Rot. Bonds5

About 2-amino-N-[(3S,4R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]-4-fluoropyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

2-amino-N-[(3S,4R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]-4-fluoropyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 139580472) has the molecular formula C27H23ClF2N6O2 and a molecular weight of 536.97 g/mol. Its IUPAC name is 2-amino-N-[(3S,4R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]-4-fluoropyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(3S,4R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]-4-fluoropyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
PubChem CID139580472
Molecular FormulaC27H23ClF2N6O2
Molecular Weight536.97 g/mol
Exact Mass536.15
IUPAC Name2-amino-N-[(3S,4R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]-4-fluoropyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCn1cc(-c2cnc(N)c(C(=O)N[C@H]3CN(C(=O)c4ccc(-c5ccc(F)cc5Cl)cc4)C[C@H]3F)c2)cn1
InChIInChI=1S/C27H23ClF2N6O2/c1-35-12-18(11-33-35)17-8-21(25(31)32-10-17)26(37)34-24-14-36(13-23(24)30)27(38)16-4-2-15(3-5-16)20-7-6-19(29)9-22(20)28/h2-12,23-24H,13-14H2,1H3,(H2,31,32)(H,34,37)/t23-,24+/m1/s1
InChIKeySSEIAEIHYSLKIK-RPWUZVMVSA-N
XLogP4.12
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.97
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-[(3R)-1-[4-(2,4-difluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 139580522
2-amino-N-[(3R)-1-[4-(4-fluoro-3-methylphenyl)benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 142325928
2-amino-N-[(3R)-1-[4-(4-methoxy-3,5-dimethylphenyl)benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 142326073
2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-(2-phenoxyphenyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 142326316
2-amino-N-[(3R)-1-(3-methyl-4-phenylbenzoyl)pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 142326268
2-amino-N-[(3R)-1-[4-[4-(4-aminophenoxy)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 142325547
2-amino-N-[(3R)-1-[4-[4-(4-methylpiperazin-1-yl)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 139580481
2-amino-N-[(3R)-1-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 142325538
4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(3R,5R)-5-(3-chloro-4-fluorophenyl)-1-methyl-4-sulfanylpiperidin-3-yl]-2-fluorobenzamide
CID 163757094
2-amino-N-[(3R)-1-[4-(cyclohexen-1-yl)benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 142325318
5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(4S)-4-fluoro-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2-methylpyridine-3-carboxamide
CID 161430162
2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-(4-pyridin-4-yloxyphenyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 142325717

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3S,4R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]-4-fluoropyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(3S,4R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]-4-fluoropyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (CID 139580472) is 2-amino-N-[(3S,4R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]-4-fluoropyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(3S,4R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]-4-fluoropyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(3S,4R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]-4-fluoropyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CN(C(=O)c4ccc(-c5ccc(F)cc5Cl)cc4)C[C@H]3F)c2)cn1.
What is the InChIKey of 2-amino-N-[(3S,4R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]-4-fluoropyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The InChIKey is SSEIAEIHYSLKIK-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H23ClF2N6O2/c1-35-12-18(11-33-35)17-8-21(25(31)32-10-17)26(37)34-24-14-36(13-23(24)30)27(38)16-4-2-15(3-5-16)20-7-6-19(29)9-22(20)28/h2-12,23-24H,13-14H2,1H3,(H2,31,32)(H,34,37)/t23-,24+/m1/s1.
What are the key properties of 2-amino-N-[(3S,4R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]-4-fluoropyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
2-amino-N-[(3S,4R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]-4-fluoropyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 536.97 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3S,4R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]-4-fluoropyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 139580472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).