N-[4-[[5-fluoro-2-[3-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide

C39H46FN7O2S — CID 71013578

IUPACN-[4-[[5-fluoro-2-[3-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Nc3cccc(-c4ccc(CN5CCC(N6CCCC6)CC5)cc4)c3)CC2)cs1
InChIInChI=1S/C39H46FN7O2S/c1-26-42-36(25-50-26)39(49)45-32-13-11-31(12-14-32)44-38(48)35-22-30(40)23-41-37(35)43-33-6-4-5-29(21-33)28-9-7-27(8-10-28)24-46-19-15-34(16-20-46)47-17-2-3-18-47/h4-10,21-23,25,31-32,34H,2-3,11-20,24H2,1H3,(H,41,43)(H,44,48)(H,45,49)
InChIKeyQUECMDBSTUGDHK-UHFFFAOYSA-N
MW695.91 g/mol
LogP6.93
Rot. Bonds10

About N-[4-[[5-fluoro-2-[3-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide

N-[4-[[5-fluoro-2-[3-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 71013578) has the molecular formula C39H46FN7O2S and a molecular weight of 695.91 g/mol. Its IUPAC name is N-[4-[[5-fluoro-2-[3-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[5-fluoro-2-[3-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID71013578
Molecular FormulaC39H46FN7O2S
Molecular Weight695.91 g/mol
Exact Mass695.34
IUPAC NameN-[4-[[5-fluoro-2-[3-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Nc3cccc(-c4ccc(CN5CCC(N6CCCC6)CC5)cc4)c3)CC2)cs1
InChIInChI=1S/C39H46FN7O2S/c1-26-42-36(25-50-26)39(49)45-32-13-11-31(12-14-32)44-38(48)35-22-30(40)23-41-37(35)43-33-6-4-5-29(21-33)28-9-7-27(8-10-28)24-46-19-15-34(16-20-46)47-17-2-3-18-47/h4-10,21-23,25,31-32,34H,2-3,11-20,24H2,1H3,(H,41,43)(H,44,48)(H,45,49)
InChIKeyQUECMDBSTUGDHK-UHFFFAOYSA-N
XLogP6.93
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.91
LogP ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[[5-fluoro-2-[3-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-fluoro-2-[3-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[[5-fluoro-2-[3-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide (CID 71013578) is N-[4-[[5-fluoro-2-[3-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[[5-fluoro-2-[3-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[[5-fluoro-2-[3-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Nc3cccc(-c4ccc(CN5CCC(N6CCCC6)CC5)cc4)c3)CC2)cs1.
What is the InChIKey of N-[4-[[5-fluoro-2-[3-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is QUECMDBSTUGDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46FN7O2S/c1-26-42-36(25-50-26)39(49)45-32-13-11-31(12-14-32)44-38(48)35-22-30(40)23-41-37(35)43-33-6-4-5-29(21-33)28-9-7-27(8-10-28)24-46-19-15-34(16-20-46)47-17-2-3-18-47/h4-10,21-23,25,31-32,34H,2-3,11-20,24H2,1H3,(H,41,43)(H,44,48)(H,45,49).
What are the key properties of N-[4-[[5-fluoro-2-[3-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide?
N-[4-[[5-fluoro-2-[3-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 695.91 g/mol, XLogP of 6.93, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-fluoro-2-[3-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71013578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).