N-[2-(4,4-difluorocyclohexyl)-4-(2,5-difluorophenyl)-3-pyridinyl]-5-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxamide

C27H25F4N3O2 — CID 168743226

IUPACN-[2-(4,4-difluorocyclohexyl)-4-(2,5-difluorophenyl)-3-pyridinyl]-5-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxamide
SMILESO=C(Nc1c(-c2cc(F)ccc2F)ccnc1C1CCC(F)(F)CC1)N1Cc2ccc(CO)cc2C1
InChIInChI=1S/C27H25F4N3O2/c28-20-3-4-23(29)22(12-20)21-7-10-32-24(17-5-8-27(30,31)9-6-17)25(21)33-26(36)34-13-18-2-1-16(15-35)11-19(18)14-34/h1-4,7,10-12,17,35H,5-6,8-9,13-15H2,(H,33,36)
InChIKeyKWHQCTSUPXOPRR-UHFFFAOYSA-N
MW499.51 g/mol
LogP6.36
Rot. Bonds4

About N-[2-(4,4-difluorocyclohexyl)-4-(2,5-difluorophenyl)-3-pyridinyl]-5-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxamide

N-[2-(4,4-difluorocyclohexyl)-4-(2,5-difluorophenyl)-3-pyridinyl]-5-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxamide (PubChem CID 168743226) has the molecular formula C27H25F4N3O2 and a molecular weight of 499.51 g/mol. Its IUPAC name is N-[2-(4,4-difluorocyclohexyl)-4-(2,5-difluorophenyl)-3-pyridinyl]-5-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4,4-difluorocyclohexyl)-4-(2,5-difluorophenyl)-3-pyridinyl]-5-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxamide
PubChem CID168743226
Molecular FormulaC27H25F4N3O2
Molecular Weight499.51 g/mol
Exact Mass499.19
IUPAC NameN-[2-(4,4-difluorocyclohexyl)-4-(2,5-difluorophenyl)-3-pyridinyl]-5-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxamide
SMILESO=C(Nc1c(-c2cc(F)ccc2F)ccnc1C1CCC(F)(F)CC1)N1Cc2ccc(CO)cc2C1
InChIInChI=1S/C27H25F4N3O2/c28-20-3-4-23(29)22(12-20)21-7-10-32-24(17-5-8-27(30,31)9-6-17)25(21)33-26(36)34-13-18-2-1-16(15-35)11-19(18)14-34/h1-4,7,10-12,17,35H,5-6,8-9,13-15H2,(H,33,36)
InChIKeyKWHQCTSUPXOPRR-UHFFFAOYSA-N
XLogP6.36
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.51
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-difluorocyclohexyl)-4-(2,5-difluorophenyl)-3-pyridinyl]-5-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of N-[2-(4,4-difluorocyclohexyl)-4-(2,5-difluorophenyl)-3-pyridinyl]-5-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxamide (CID 168743226) is N-[2-(4,4-difluorocyclohexyl)-4-(2,5-difluorophenyl)-3-pyridinyl]-5-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for N-[2-(4,4-difluorocyclohexyl)-4-(2,5-difluorophenyl)-3-pyridinyl]-5-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for N-[2-(4,4-difluorocyclohexyl)-4-(2,5-difluorophenyl)-3-pyridinyl]-5-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxamide is O=C(Nc1c(-c2cc(F)ccc2F)ccnc1C1CCC(F)(F)CC1)N1Cc2ccc(CO)cc2C1.
What is the InChIKey of N-[2-(4,4-difluorocyclohexyl)-4-(2,5-difluorophenyl)-3-pyridinyl]-5-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is KWHQCTSUPXOPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N3O2/c28-20-3-4-23(29)22(12-20)21-7-10-32-24(17-5-8-27(30,31)9-6-17)25(21)33-26(36)34-13-18-2-1-16(15-35)11-19(18)14-34/h1-4,7,10-12,17,35H,5-6,8-9,13-15H2,(H,33,36).
What are the key properties of N-[2-(4,4-difluorocyclohexyl)-4-(2,5-difluorophenyl)-3-pyridinyl]-5-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxamide?
N-[2-(4,4-difluorocyclohexyl)-4-(2,5-difluorophenyl)-3-pyridinyl]-5-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 499.51 g/mol, XLogP of 6.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-difluorocyclohexyl)-4-(2,5-difluorophenyl)-3-pyridinyl]-5-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 168743226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).