2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-phenyl-2-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide

C28H25F3N6O2 — CID 139580464

IUPAC2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-phenyl-2-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide
SMILESCn1cc(-c2cnc(N)c(C(=O)N[C@@H]3CCN(C(=O)c4ccc(-c5ccccc5)cc4C(F)(F)F)C3)c2)cn1
InChIInChI=1S/C28H25F3N6O2/c1-36-15-20(14-34-36)19-11-23(25(32)33-13-19)26(38)35-21-9-10-37(16-21)27(39)22-8-7-18(12-24(22)28(29,30)31)17-5-3-2-4-6-17/h2-8,11-15,21H,9-10,16H2,1H3,(H2,32,33)(H,35,38)/t21-/m1/s1
InChIKeyPULFAYRWOJTUSC-OAQYLSRUSA-N
MW534.54 g/mol
LogP4.39
Rot. Bonds5

About 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-phenyl-2-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide

2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-phenyl-2-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide (PubChem CID 139580464) has the molecular formula C28H25F3N6O2 and a molecular weight of 534.54 g/mol. Its IUPAC name is 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-phenyl-2-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-phenyl-2-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide
PubChem CID139580464
Molecular FormulaC28H25F3N6O2
Molecular Weight534.54 g/mol
Exact Mass534.20
IUPAC Name2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-phenyl-2-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide
SMILESCn1cc(-c2cnc(N)c(C(=O)N[C@@H]3CCN(C(=O)c4ccc(-c5ccccc5)cc4C(F)(F)F)C3)c2)cn1
InChIInChI=1S/C28H25F3N6O2/c1-36-15-20(14-34-36)19-11-23(25(32)33-13-19)26(38)35-21-9-10-37(16-21)27(39)22-8-7-18(12-24(22)28(29,30)31)17-5-3-2-4-6-17/h2-8,11-15,21H,9-10,16H2,1H3,(H2,32,33)(H,35,38)/t21-/m1/s1
InChIKeyPULFAYRWOJTUSC-OAQYLSRUSA-N
XLogP4.39
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.54
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-5-(1-methylpyrazol-4-yl)-N-[1-[(3-phenylphenyl)carbamoyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 153439205
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-(3-ethylphenyl)benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 142325798
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-[[3-(4-aminophenyl)phenyl]carbamoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 142325437
2-amino-N-[(3R)-1-(1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 142326150
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-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-[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-[[3-[4-(aminomethyl)phenyl]phenyl]carbamoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 142325445
2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-[(E)-2-phenylprop-1-enyl]benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 142326158
2-amino-N-[1-(1H-benzimidazole-2-carbonyl)pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 153439201

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-phenyl-2-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-phenyl-2-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide (CID 139580464) is 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-phenyl-2-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-phenyl-2-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-phenyl-2-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide is Cn1cc(-c2cnc(N)c(C(=O)N[C@@H]3CCN(C(=O)c4ccc(-c5ccccc5)cc4C(F)(F)F)C3)c2)cn1.
What is the InChIKey of 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-phenyl-2-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
The InChIKey is PULFAYRWOJTUSC-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H25F3N6O2/c1-36-15-20(14-34-36)19-11-23(25(32)33-13-19)26(38)35-21-9-10-37(16-21)27(39)22-8-7-18(12-24(22)28(29,30)31)17-5-3-2-4-6-17/h2-8,11-15,21H,9-10,16H2,1H3,(H2,32,33)(H,35,38)/t21-/m1/s1.
What are the key properties of 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-phenyl-2-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-phenyl-2-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide has a molecular weight of 534.54 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-phenyl-2-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 139580464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).