5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazole-4-carboxamide

C29H36FN7O3 — CID 162719658

IUPAC5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazole-4-carboxamide
SMILESCOc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CCN(C4CCNCC4)CC3)c(N)c2C(N)=O)cc1
InChIInChI=1S/C29H36FN7O3/c1-40-24-7-6-20(30)16-23(24)29(39)34-17-18-2-4-19(5-3-18)26-25(28(32)38)27(31)37(35-26)22-10-14-36(15-11-22)21-8-12-33-13-9-21/h2-7,16,21-22,33H,8-15,17,31H2,1H3,(H2,32,38)(H,34,39)
InChIKeyAWTXXKRBFJLFPT-UHFFFAOYSA-N
MW549.65 g/mol
LogP2.70
Rot. Bonds8

About 5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazole-4-carboxamide

5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazole-4-carboxamide (PubChem CID 162719658) has the molecular formula C29H36FN7O3 and a molecular weight of 549.65 g/mol. Its IUPAC name is 5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazole-4-carboxamide
PubChem CID162719658
Molecular FormulaC29H36FN7O3
Molecular Weight549.65 g/mol
Exact Mass549.29
IUPAC Name5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazole-4-carboxamide
SMILESCOc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CCN(C4CCNCC4)CC3)c(N)c2C(N)=O)cc1
InChIInChI=1S/C29H36FN7O3/c1-40-24-7-6-20(30)16-23(24)29(39)34-17-18-2-4-19(5-3-18)26-25(28(32)38)27(31)37(35-26)22-10-14-36(15-11-22)21-8-12-33-13-9-21/h2-7,16,21-22,33H,8-15,17,31H2,1H3,(H2,32,38)(H,34,39)
InChIKeyAWTXXKRBFJLFPT-UHFFFAOYSA-N
XLogP2.70
TPSA140.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.65
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

5-amino-1-[1-[1-(azetidin-3-ylmethyl)piperidin-4-yl]piperidin-4-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 162719649
5-amino-1-[1-[1-(azetidin-3-ylmethyl)azetidin-3-yl]piperidin-4-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 162719668
5-amino-1-[(3S)-1-[(1R,2S)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 163207924
N-[[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 164851109
5-amino-1-[1-(2,2-difluorocyclopropanecarbonyl)azetidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 163207901
5-amino-1-cyclobutyl-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129248209
5-amino-1-(1-ethyl-3,3-difluoropiperidin-4-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129269657
5-amino-1-(5,5-difluorocyclopent-2-en-1-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129269815
5-amino-1-cyclohexyl-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129247863
5-amino-1-(4-hydroxycyclohexyl)-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 163600712
5-amino-1-cyclohexyl-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;formaldehyde
CID 145332772
5-amino-1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129248194

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazole-4-carboxamide (CID 162719658) is 5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazole-4-carboxamide is COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CCN(C4CCNCC4)CC3)c(N)c2C(N)=O)cc1.
What is the InChIKey of 5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazole-4-carboxamide?
The InChIKey is AWTXXKRBFJLFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN7O3/c1-40-24-7-6-20(30)16-23(24)29(39)34-17-18-2-4-19(5-3-18)26-25(28(32)38)27(31)37(35-26)22-10-14-36(15-11-22)21-8-12-33-13-9-21/h2-7,16,21-22,33H,8-15,17,31H2,1H3,(H2,32,38)(H,34,39).
What are the key properties of 5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazole-4-carboxamide?
5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazole-4-carboxamide has a molecular weight of 549.65 g/mol, XLogP of 2.70, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 162719658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).