N-[3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide

C35H38ClFN6O3 — CID 170696238

IUPACN-[3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide
SMILESCOc1cc(-c2nccc(-c3cccc(NC(=O)c4ccc(CNC[C@@H]5CCC(=O)N5)cn4)c3C)c2Cl)ccc1CNCCCF
InChIInChI=1S/C35H38ClFN6O3/c1-22-27(28-13-16-40-34(33(28)36)24-8-9-25(31(17-24)46-2)20-38-15-4-14-37)5-3-6-29(22)43-35(45)30-11-7-23(19-41-30)18-39-21-26-10-12-32(44)42-26/h3,5-9,11,13,16-17,19,26,38-39H,4,10,12,14-15,18,20-21H2,1-2H3,(H,42,44)(H,43,45)/t26-/m0/s1
InChIKeyUCIZDLTZCUYBLV-SANMLTNESA-N
MW645.18 g/mol
LogP5.85
Rot. Bonds14

About N-[3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide

N-[3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide (PubChem CID 170696238) has the molecular formula C35H38ClFN6O3 and a molecular weight of 645.18 g/mol. Its IUPAC name is N-[3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide
PubChem CID170696238
Molecular FormulaC35H38ClFN6O3
Molecular Weight645.18 g/mol
Exact Mass644.27
IUPAC NameN-[3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide
SMILESCOc1cc(-c2nccc(-c3cccc(NC(=O)c4ccc(CNC[C@@H]5CCC(=O)N5)cn4)c3C)c2Cl)ccc1CNCCCF
InChIInChI=1S/C35H38ClFN6O3/c1-22-27(28-13-16-40-34(33(28)36)24-8-9-25(31(17-24)46-2)20-38-15-4-14-37)5-3-6-29(22)43-35(45)30-11-7-23(19-41-30)18-39-21-26-10-12-32(44)42-26/h3,5-9,11,13,16-17,19,26,38-39H,4,10,12,14-15,18,20-21H2,1-2H3,(H,42,44)(H,43,45)/t26-/m0/s1
InChIKeyUCIZDLTZCUYBLV-SANMLTNESA-N
XLogP5.85
TPSA117.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.18
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide (CID 170696238) is N-[3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide is COc1cc(-c2nccc(-c3cccc(NC(=O)c4ccc(CNC[C@@H]5CCC(=O)N5)cn4)c3C)c2Cl)ccc1CNCCCF.
What is the InChIKey of N-[3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide?
The InChIKey is UCIZDLTZCUYBLV-SANMLTNESA-N. The full InChI is InChI=1S/C35H38ClFN6O3/c1-22-27(28-13-16-40-34(33(28)36)24-8-9-25(31(17-24)46-2)20-38-15-4-14-37)5-3-6-29(22)43-35(45)30-11-7-23(19-41-30)18-39-21-26-10-12-32(44)42-26/h3,5-9,11,13,16-17,19,26,38-39H,4,10,12,14-15,18,20-21H2,1-2H3,(H,42,44)(H,43,45)/t26-/m0/s1.
What are the key properties of N-[3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide?
N-[3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide has a molecular weight of 645.18 g/mol, XLogP of 5.85, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-chloro-2-[4-[(3-fluoropropylamino)methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 170696238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).