2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyridine-3-carboxamide

C32H27ClFN7O2 — CID 142325459

IUPAC2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyridine-3-carboxamide
SMILESNc1ncc(-c2cnn(Cc3cccnc3)c2)cc1C(=O)N[C@@H]1CCN(C(=O)c2ccc(-c3ccc(F)cc3Cl)cc2)C1
InChIInChI=1S/C32H27ClFN7O2/c33-29-13-25(34)7-8-27(29)21-3-5-22(6-4-21)32(43)40-11-9-26(19-40)39-31(42)28-12-23(15-37-30(28)35)24-16-38-41(18-24)17-20-2-1-10-36-14-20/h1-8,10,12-16,18,26H,9,11,17,19H2,(H2,35,37)(H,39,42)/t26-/m1/s1
InChIKeyVWTRNEUWGBAKSF-AREMUKBSSA-N
MW596.07 g/mol
LogP5.07
Rot. Bonds7

About 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyridine-3-carboxamide

2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyridine-3-carboxamide (PubChem CID 142325459) has the molecular formula C32H27ClFN7O2 and a molecular weight of 596.07 g/mol. Its IUPAC name is 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyridine-3-carboxamide
PubChem CID142325459
Molecular FormulaC32H27ClFN7O2
Molecular Weight596.07 g/mol
Exact Mass595.19
IUPAC Name2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyridine-3-carboxamide
SMILESNc1ncc(-c2cnn(Cc3cccnc3)c2)cc1C(=O)N[C@@H]1CCN(C(=O)c2ccc(-c3ccc(F)cc3Cl)cc2)C1
InChIInChI=1S/C32H27ClFN7O2/c33-29-13-25(34)7-8-27(29)21-3-5-22(6-4-21)32(43)40-11-9-26(19-40)39-31(42)28-12-23(15-37-30(28)35)24-16-38-41(18-24)17-20-2-1-10-36-14-20/h1-8,10,12-16,18,26H,9,11,17,19H2,(H2,35,37)(H,39,42)/t26-/m1/s1
InChIKeyVWTRNEUWGBAKSF-AREMUKBSSA-N
XLogP5.07
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.07
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyridine-3-carboxamide (CID 142325459) is 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyridine-3-carboxamide is Nc1ncc(-c2cnn(Cc3cccnc3)c2)cc1C(=O)N[C@@H]1CCN(C(=O)c2ccc(-c3ccc(F)cc3Cl)cc2)C1.
What is the InChIKey of 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyridine-3-carboxamide?
The InChIKey is VWTRNEUWGBAKSF-AREMUKBSSA-N. The full InChI is InChI=1S/C32H27ClFN7O2/c33-29-13-25(34)7-8-27(29)21-3-5-22(6-4-21)32(43)40-11-9-26(19-40)39-31(42)28-12-23(15-37-30(28)35)24-16-38-41(18-24)17-20-2-1-10-36-14-20/h1-8,10,12-16,18,26H,9,11,17,19H2,(H2,35,37)(H,39,42)/t26-/m1/s1.
What are the key properties of 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyridine-3-carboxamide?
2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyridine-3-carboxamide has a molecular weight of 596.07 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 142325459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).