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

C32H31ClFN7O2 — CID 142325472

IUPAC2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(2-piperazin-1-yl-4-pyridinyl)pyridine-3-carboxamide
SMILESNc1ncc(-c2ccnc(N3CCNCC3)c2)cc1C(=O)N[C@@H]1CCN(C(=O)c2ccc(-c3ccc(F)cc3Cl)cc2)C1
InChIInChI=1S/C32H31ClFN7O2/c33-28-17-24(34)5-6-26(28)20-1-3-21(4-2-20)32(43)41-12-8-25(19-41)39-31(42)27-15-23(18-38-30(27)35)22-7-9-37-29(16-22)40-13-10-36-11-14-40/h1-7,9,15-18,25,36H,8,10-14,19H2,(H2,35,38)(H,39,42)/t25-/m1/s1
InChIKeyXYBHSOPEKCOUCW-RUZDIDTESA-N
MW600.10 g/mol
LogP4.24
Rot. Bonds6

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

2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(2-piperazin-1-yl-4-pyridinyl)pyridine-3-carboxamide (PubChem CID 142325472) has the molecular formula C32H31ClFN7O2 and a molecular weight of 600.10 g/mol. Its IUPAC name is 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(2-piperazin-1-yl-4-pyridinyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(2-piperazin-1-yl-4-pyridinyl)pyridine-3-carboxamide
PubChem CID142325472
Molecular FormulaC32H31ClFN7O2
Molecular Weight600.10 g/mol
Exact Mass599.22
IUPAC Name2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(2-piperazin-1-yl-4-pyridinyl)pyridine-3-carboxamide
SMILESNc1ncc(-c2ccnc(N3CCNCC3)c2)cc1C(=O)N[C@@H]1CCN(C(=O)c2ccc(-c3ccc(F)cc3Cl)cc2)C1
InChIInChI=1S/C32H31ClFN7O2/c33-28-17-24(34)5-6-26(28)20-1-3-21(4-2-20)32(43)41-12-8-25(19-41)39-31(42)27-15-23(18-38-30(27)35)22-7-9-37-29(16-22)40-13-10-36-11-14-40/h1-7,9,15-18,25,36H,8,10-14,19H2,(H2,35,38)(H,39,42)/t25-/m1/s1
InChIKeyXYBHSOPEKCOUCW-RUZDIDTESA-N
XLogP4.24
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.10
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-(2-piperazin-1-yl-4-pyridinyl)pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(2-piperazin-1-yl-4-pyridinyl)pyridine-3-carboxamide (CID 142325472) is 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(2-piperazin-1-yl-4-pyridinyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(2-piperazin-1-yl-4-pyridinyl)pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(2-piperazin-1-yl-4-pyridinyl)pyridine-3-carboxamide is Nc1ncc(-c2ccnc(N3CCNCC3)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-(2-piperazin-1-yl-4-pyridinyl)pyridine-3-carboxamide?
The InChIKey is XYBHSOPEKCOUCW-RUZDIDTESA-N. The full InChI is InChI=1S/C32H31ClFN7O2/c33-28-17-24(34)5-6-26(28)20-1-3-21(4-2-20)32(43)41-12-8-25(19-41)39-31(42)27-15-23(18-38-30(27)35)22-7-9-37-29(16-22)40-13-10-36-11-14-40/h1-7,9,15-18,25,36H,8,10-14,19H2,(H2,35,38)(H,39,42)/t25-/m1/s1.
What are the key properties of 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(2-piperazin-1-yl-4-pyridinyl)pyridine-3-carboxamide?
2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(2-piperazin-1-yl-4-pyridinyl)pyridine-3-carboxamide has a molecular weight of 600.10 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 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-(2-piperazin-1-yl-4-pyridinyl)pyridine-3-carboxamide is sourced from PubChem (CID 142325472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).