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

C33H33ClFN7O2 — CID 142325981

IUPAC2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyridine-3-carboxamide
SMILESCN1CCN(c2cc(-c3cnc(N)c(C(=O)N[C@@H]4CCN(C(=O)c5ccc(-c6ccc(F)cc6Cl)cc5)C4)c3)ccn2)CC1
InChIInChI=1S/C33H33ClFN7O2/c1-40-12-14-41(15-13-40)30-17-23(8-10-37-30)24-16-28(31(36)38-19-24)32(43)39-26-9-11-42(20-26)33(44)22-4-2-21(3-5-22)27-7-6-25(35)18-29(27)34/h2-8,10,16-19,26H,9,11-15,20H2,1H3,(H2,36,38)(H,39,43)/t26-/m1/s1
InChIKeyXOBSRJSKRYMSJP-AREMUKBSSA-N
MW614.13 g/mol
LogP4.58
Rot. Bonds6

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

2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyridine-3-carboxamide (PubChem CID 142325981) has the molecular formula C33H33ClFN7O2 and a molecular weight of 614.13 g/mol. Its IUPAC name is 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)-4-pyridinyl]pyridine-3-carboxamide
PubChem CID142325981
Molecular FormulaC33H33ClFN7O2
Molecular Weight614.13 g/mol
Exact Mass613.24
IUPAC Name2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyridine-3-carboxamide
SMILESCN1CCN(c2cc(-c3cnc(N)c(C(=O)N[C@@H]4CCN(C(=O)c5ccc(-c6ccc(F)cc6Cl)cc5)C4)c3)ccn2)CC1
InChIInChI=1S/C33H33ClFN7O2/c1-40-12-14-41(15-13-40)30-17-23(8-10-37-30)24-16-28(31(36)38-19-24)32(43)39-26-9-11-42(20-26)33(44)22-4-2-21(3-5-22)27-7-6-25(35)18-29(27)34/h2-8,10,16-19,26H,9,11-15,20H2,1H3,(H2,36,38)(H,39,43)/t26-/m1/s1
InChIKeyXOBSRJSKRYMSJP-AREMUKBSSA-N
XLogP4.58
TPSA107.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.13
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]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-[2-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)-4-pyridinyl]pyridine-3-carboxamide (CID 142325981) is 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-(4-methylpiperazin-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-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)-4-pyridinyl]pyridine-3-carboxamide is CN1CCN(c2cc(-c3cnc(N)c(C(=O)N[C@@H]4CCN(C(=O)c5ccc(-c6ccc(F)cc6Cl)cc5)C4)c3)ccn2)CC1.
What is the InChIKey of 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyridine-3-carboxamide?
The InChIKey is XOBSRJSKRYMSJP-AREMUKBSSA-N. The full InChI is InChI=1S/C33H33ClFN7O2/c1-40-12-14-41(15-13-40)30-17-23(8-10-37-30)24-16-28(31(36)38-19-24)32(43)39-26-9-11-42(20-26)33(44)22-4-2-21(3-5-22)27-7-6-25(35)18-29(27)34/h2-8,10,16-19,26H,9,11-15,20H2,1H3,(H2,36,38)(H,39,43)/t26-/m1/s1.
What are the key properties of 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyridine-3-carboxamide?
2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyridine-3-carboxamide has a molecular weight of 614.13 g/mol, XLogP of 4.58, 6 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-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyridine-3-carboxamide is sourced from PubChem (CID 142325981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).