N-[5-[2-fluoro-5-[[methyl-[(3S)-oxolan-3-yl]amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide

C31H35F4N5O3 — CID 137376440

IUPACN-[5-[2-fluoro-5-[[methyl-[(3S)-oxolan-3-yl]amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1cc(C(F)(F)F)c(C(=O)Nc2cc(-c3cc(CN(C)[C@H]4CCOC4)ccc3F)ccc2N2CCN(C)CC2)cn1
InChIInChI=1S/C31H35F4N5O3/c1-38-9-11-40(12-10-38)28-7-5-21(23-14-20(4-6-26(23)32)18-39(2)22-8-13-43-19-22)15-27(28)37-30(41)24-17-36-29(42-3)16-25(24)31(33,34)35/h4-7,14-17,22H,8-13,18-19H2,1-3H3,(H,37,41)/t22-/m0/s1
InChIKeyQHDOOYLHJSZHCX-QFIPXVFZSA-N
MW601.65 g/mol
LogP5.14
Rot. Bonds8

About N-[5-[2-fluoro-5-[[methyl-[(3S)-oxolan-3-yl]amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide

N-[5-[2-fluoro-5-[[methyl-[(3S)-oxolan-3-yl]amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 137376440) has the molecular formula C31H35F4N5O3 and a molecular weight of 601.65 g/mol. Its IUPAC name is N-[5-[2-fluoro-5-[[methyl-[(3S)-oxolan-3-yl]amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[2-fluoro-5-[[methyl-[(3S)-oxolan-3-yl]amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID137376440
Molecular FormulaC31H35F4N5O3
Molecular Weight601.65 g/mol
Exact Mass601.27
IUPAC NameN-[5-[2-fluoro-5-[[methyl-[(3S)-oxolan-3-yl]amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1cc(C(F)(F)F)c(C(=O)Nc2cc(-c3cc(CN(C)[C@H]4CCOC4)ccc3F)ccc2N2CCN(C)CC2)cn1
InChIInChI=1S/C31H35F4N5O3/c1-38-9-11-40(12-10-38)28-7-5-21(23-14-20(4-6-26(23)32)18-39(2)22-8-13-43-19-22)15-27(28)37-30(41)24-17-36-29(42-3)16-25(24)31(33,34)35/h4-7,14-17,22H,8-13,18-19H2,1-3H3,(H,37,41)/t22-/m0/s1
InChIKeyQHDOOYLHJSZHCX-QFIPXVFZSA-N
XLogP5.14
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.65
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-[2-fluoro-5-[[methyl-[(3S)-oxolan-3-yl]amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-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-[5-[2-fluoro-5-[[methyl-[(3S)-oxolan-3-yl]amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[5-[2-fluoro-5-[[methyl-[(3S)-oxolan-3-yl]amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide (CID 137376440) is N-[5-[2-fluoro-5-[[methyl-[(3S)-oxolan-3-yl]amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[2-fluoro-5-[[methyl-[(3S)-oxolan-3-yl]amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[5-[2-fluoro-5-[[methyl-[(3S)-oxolan-3-yl]amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide is COc1cc(C(F)(F)F)c(C(=O)Nc2cc(-c3cc(CN(C)[C@H]4CCOC4)ccc3F)ccc2N2CCN(C)CC2)cn1.
What is the InChIKey of N-[5-[2-fluoro-5-[[methyl-[(3S)-oxolan-3-yl]amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is QHDOOYLHJSZHCX-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H35F4N5O3/c1-38-9-11-40(12-10-38)28-7-5-21(23-14-20(4-6-26(23)32)18-39(2)22-8-13-43-19-22)15-27(28)37-30(41)24-17-36-29(42-3)16-25(24)31(33,34)35/h4-7,14-17,22H,8-13,18-19H2,1-3H3,(H,37,41)/t22-/m0/s1.
What are the key properties of N-[5-[2-fluoro-5-[[methyl-[(3S)-oxolan-3-yl]amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide?
N-[5-[2-fluoro-5-[[methyl-[(3S)-oxolan-3-yl]amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 601.65 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-fluoro-5-[[methyl-[(3S)-oxolan-3-yl]amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 137376440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).