1-[4-(cyanomethyl)-1-[[4-(3-fluorophenyl)-5-hydroxy-6-methylcyclohexa-1,3-dien-1-yl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide

C29H33FN6O3 — CID 166883201

IUPAC1-[4-(cyanomethyl)-1-[[4-(3-fluorophenyl)-5-hydroxy-6-methylcyclohexa-1,3-dien-1-yl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
SMILESCC1C(CN2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)C4CC4)n3)CC2)=CC=C(c2cccc(F)c2)C1O
InChIInChI=1S/C29H33FN6O3/c1-18-21(7-8-23(25(18)37)20-3-2-4-22(30)15-20)16-35-13-10-29(9-12-31,11-14-35)36-17-24(26(32)38)27(34-36)33-28(39)19-5-6-19/h2-4,7-8,15,17-19,25,37H,5-6,9-11,13-14,16H2,1H3,(H2,32,38)(H,33,34,39)
InChIKeySRDAIGLWZTXPOV-UHFFFAOYSA-N
MW532.62 g/mol
LogP3.19
Rot. Bonds8

About 1-[4-(cyanomethyl)-1-[[4-(3-fluorophenyl)-5-hydroxy-6-methylcyclohexa-1,3-dien-1-yl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide

1-[4-(cyanomethyl)-1-[[4-(3-fluorophenyl)-5-hydroxy-6-methylcyclohexa-1,3-dien-1-yl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide (PubChem CID 166883201) has the molecular formula C29H33FN6O3 and a molecular weight of 532.62 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-[[4-(3-fluorophenyl)-5-hydroxy-6-methylcyclohexa-1,3-dien-1-yl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-[[4-(3-fluorophenyl)-5-hydroxy-6-methylcyclohexa-1,3-dien-1-yl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
PubChem CID166883201
Molecular FormulaC29H33FN6O3
Molecular Weight532.62 g/mol
Exact Mass532.26
IUPAC Name1-[4-(cyanomethyl)-1-[[4-(3-fluorophenyl)-5-hydroxy-6-methylcyclohexa-1,3-dien-1-yl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
SMILESCC1C(CN2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)C4CC4)n3)CC2)=CC=C(c2cccc(F)c2)C1O
InChIInChI=1S/C29H33FN6O3/c1-18-21(7-8-23(25(18)37)20-3-2-4-22(30)15-20)16-35-13-10-29(9-12-31,11-14-35)36-17-24(26(32)38)27(34-36)33-28(39)19-5-6-19/h2-4,7-8,15,17-19,25,37H,5-6,9-11,13-14,16H2,1H3,(H2,32,38)(H,33,34,39)
InChIKeySRDAIGLWZTXPOV-UHFFFAOYSA-N
XLogP3.19
TPSA137.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-(cyanomethyl)-1-[[4-(3-fluorophenyl)-5-hydroxy-6-methylcyclohexa-1,3-dien-1-yl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-[[4-(3-fluorophenyl)-5-hydroxy-6-methylcyclohexa-1,3-dien-1-yl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-[[4-(3-fluorophenyl)-5-hydroxy-6-methylcyclohexa-1,3-dien-1-yl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide (CID 166883201) is 1-[4-(cyanomethyl)-1-[[4-(3-fluorophenyl)-5-hydroxy-6-methylcyclohexa-1,3-dien-1-yl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-[[4-(3-fluorophenyl)-5-hydroxy-6-methylcyclohexa-1,3-dien-1-yl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-[[4-(3-fluorophenyl)-5-hydroxy-6-methylcyclohexa-1,3-dien-1-yl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide is CC1C(CN2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)C4CC4)n3)CC2)=CC=C(c2cccc(F)c2)C1O.
What is the InChIKey of 1-[4-(cyanomethyl)-1-[[4-(3-fluorophenyl)-5-hydroxy-6-methylcyclohexa-1,3-dien-1-yl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide?
The InChIKey is SRDAIGLWZTXPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O3/c1-18-21(7-8-23(25(18)37)20-3-2-4-22(30)15-20)16-35-13-10-29(9-12-31,11-14-35)36-17-24(26(32)38)27(34-36)33-28(39)19-5-6-19/h2-4,7-8,15,17-19,25,37H,5-6,9-11,13-14,16H2,1H3,(H2,32,38)(H,33,34,39).
What are the key properties of 1-[4-(cyanomethyl)-1-[[4-(3-fluorophenyl)-5-hydroxy-6-methylcyclohexa-1,3-dien-1-yl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-[[4-(3-fluorophenyl)-5-hydroxy-6-methylcyclohexa-1,3-dien-1-yl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide has a molecular weight of 532.62 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-[[4-(3-fluorophenyl)-5-hydroxy-6-methylcyclohexa-1,3-dien-1-yl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 166883201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).