2-amino-5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-[(3-methylphenyl)methoxy]cyclopentyl]pyridine-3-carboxamide

C31H38FN5O2 — CID 126644303

IUPAC2-amino-5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-[(3-methylphenyl)methoxy]cyclopentyl]pyridine-3-carboxamide
SMILESCc1cccc(CO[C@H]2CCC[C@@H]2NC(=O)c2cc(-c3ccc(CN4CCN(C)CC4)c(F)c3)cnc2N)c1
InChIInChI=1S/C31H38FN5O2/c1-21-5-3-6-22(15-21)20-39-29-8-4-7-28(29)35-31(38)26-16-25(18-34-30(26)33)23-9-10-24(27(32)17-23)19-37-13-11-36(2)12-14-37/h3,5-6,9-10,15-18,28-29H,4,7-8,11-14,19-20H2,1-2H3,(H2,33,34)(H,35,38)/t28-,29-/m0/s1
InChIKeyDHHXPZKYXUDVQR-VMPREFPWSA-N
MW531.68 g/mol
LogP4.39
Rot. Bonds8

About 2-amino-5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-[(3-methylphenyl)methoxy]cyclopentyl]pyridine-3-carboxamide

2-amino-5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-[(3-methylphenyl)methoxy]cyclopentyl]pyridine-3-carboxamide (PubChem CID 126644303) has the molecular formula C31H38FN5O2 and a molecular weight of 531.68 g/mol. Its IUPAC name is 2-amino-5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-[(3-methylphenyl)methoxy]cyclopentyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-[(3-methylphenyl)methoxy]cyclopentyl]pyridine-3-carboxamide
PubChem CID126644303
Molecular FormulaC31H38FN5O2
Molecular Weight531.68 g/mol
Exact Mass531.30
IUPAC Name2-amino-5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-[(3-methylphenyl)methoxy]cyclopentyl]pyridine-3-carboxamide
SMILESCc1cccc(CO[C@H]2CCC[C@@H]2NC(=O)c2cc(-c3ccc(CN4CCN(C)CC4)c(F)c3)cnc2N)c1
InChIInChI=1S/C31H38FN5O2/c1-21-5-3-6-22(15-21)20-39-29-8-4-7-28(29)35-31(38)26-16-25(18-34-30(26)33)23-9-10-24(27(32)17-23)19-37-13-11-36(2)12-14-37/h3,5-6,9-10,15-18,28-29H,4,7-8,11-14,19-20H2,1-2H3,(H2,33,34)(H,35,38)/t28-,29-/m0/s1
InChIKeyDHHXPZKYXUDVQR-VMPREFPWSA-N
XLogP4.39
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.68
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-amino-5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-[(3-methylphenyl)methoxy]cyclopentyl]pyridine-3-carboxamide with MolForge

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Related Compounds

2-azanyl-~{N}-[(1~{S},2~{S})-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 126644896
Methyl 2-[4-[[[5-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-2-pyridinyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
CID 44411452
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 16047262
US10125118, Example 229
CID 126644040
US10125118, Example 254
CID 126644064
US10125118, Example 68
CID 126644082
US10125118, Example 221
CID 126644084
US10125118, Example 138
CID 126644119
US10125118, Example 217
CID 126644363
US10125118, Example 216
CID 126644401
US10125118, Example 174
CID 126644498
US10125118, Example 155
CID 126644504

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-[(3-methylphenyl)methoxy]cyclopentyl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-[(3-methylphenyl)methoxy]cyclopentyl]pyridine-3-carboxamide (CID 126644303) is 2-amino-5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-[(3-methylphenyl)methoxy]cyclopentyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-[(3-methylphenyl)methoxy]cyclopentyl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-[(3-methylphenyl)methoxy]cyclopentyl]pyridine-3-carboxamide is Cc1cccc(CO[C@H]2CCC[C@@H]2NC(=O)c2cc(-c3ccc(CN4CCN(C)CC4)c(F)c3)cnc2N)c1.
What is the InChIKey of 2-amino-5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-[(3-methylphenyl)methoxy]cyclopentyl]pyridine-3-carboxamide?
The InChIKey is DHHXPZKYXUDVQR-VMPREFPWSA-N. The full InChI is InChI=1S/C31H38FN5O2/c1-21-5-3-6-22(15-21)20-39-29-8-4-7-28(29)35-31(38)26-16-25(18-34-30(26)33)23-9-10-24(27(32)17-23)19-37-13-11-36(2)12-14-37/h3,5-6,9-10,15-18,28-29H,4,7-8,11-14,19-20H2,1-2H3,(H2,33,34)(H,35,38)/t28-,29-/m0/s1.
What are the key properties of 2-amino-5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-[(3-methylphenyl)methoxy]cyclopentyl]pyridine-3-carboxamide?
2-amino-5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-[(3-methylphenyl)methoxy]cyclopentyl]pyridine-3-carboxamide has a molecular weight of 531.68 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-[(3-methylphenyl)methoxy]cyclopentyl]pyridine-3-carboxamide is sourced from PubChem (CID 126644303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).