N-[[6-(4,4-difluorocyclohexyl)oxy-3-pyridinyl]methyl]-3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-1H-isoindole-1-carboxamide

C29H30F2N4O3 — CID 44552808

IUPACN-[[6-(4,4-difluorocyclohexyl)oxy-3-pyridinyl]methyl]-3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-1H-isoindole-1-carboxamide
SMILESCC(Cc1ccccn1)N1C(=O)c2ccccc2C1C(=O)NCc1ccc(OC2CCC(F)(F)CC2)nc1
InChIInChI=1S/C29H30F2N4O3/c1-19(16-21-6-4-5-15-32-21)35-26(23-7-2-3-8-24(23)28(35)37)27(36)34-18-20-9-10-25(33-17-20)38-22-11-13-29(30,31)14-12-22/h2-10,15,17,19,22,26H,11-14,16,18H2,1H3,(H,34,36)
InChIKeyFNTVYQZAFGKZQM-UHFFFAOYSA-N
MW520.58 g/mol
LogP4.88
Rot. Bonds8

About N-[[6-(4,4-difluorocyclohexyl)oxy-3-pyridinyl]methyl]-3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-1H-isoindole-1-carboxamide

N-[[6-(4,4-difluorocyclohexyl)oxy-3-pyridinyl]methyl]-3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-1H-isoindole-1-carboxamide (PubChem CID 44552808) has the molecular formula C29H30F2N4O3 and a molecular weight of 520.58 g/mol. Its IUPAC name is N-[[6-(4,4-difluorocyclohexyl)oxy-3-pyridinyl]methyl]-3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-[[6-(4,4-difluorocyclohexyl)oxy-3-pyridinyl]methyl]-3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-1H-isoindole-1-carboxamide
PubChem CID44552808
Molecular FormulaC29H30F2N4O3
Molecular Weight520.58 g/mol
Exact Mass520.23
IUPAC NameN-[[6-(4,4-difluorocyclohexyl)oxy-3-pyridinyl]methyl]-3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-1H-isoindole-1-carboxamide
SMILESCC(Cc1ccccn1)N1C(=O)c2ccccc2C1C(=O)NCc1ccc(OC2CCC(F)(F)CC2)nc1
InChIInChI=1S/C29H30F2N4O3/c1-19(16-21-6-4-5-15-32-21)35-26(23-7-2-3-8-24(23)28(35)37)27(36)34-18-20-9-10-25(33-17-20)38-22-11-13-29(30,31)14-12-22/h2-10,15,17,19,22,26H,11-14,16,18H2,1H3,(H,34,36)
InChIKeyFNTVYQZAFGKZQM-UHFFFAOYSA-N
XLogP4.88
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(4,4-difluorocyclohexyl)oxy-3-pyridinyl]methyl]-3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-1H-isoindole-1-carboxamide?
The IUPAC name of N-[[6-(4,4-difluorocyclohexyl)oxy-3-pyridinyl]methyl]-3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-1H-isoindole-1-carboxamide (CID 44552808) is N-[[6-(4,4-difluorocyclohexyl)oxy-3-pyridinyl]methyl]-3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-[[6-(4,4-difluorocyclohexyl)oxy-3-pyridinyl]methyl]-3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-1H-isoindole-1-carboxamide?
The canonical SMILES for N-[[6-(4,4-difluorocyclohexyl)oxy-3-pyridinyl]methyl]-3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-1H-isoindole-1-carboxamide is CC(Cc1ccccn1)N1C(=O)c2ccccc2C1C(=O)NCc1ccc(OC2CCC(F)(F)CC2)nc1.
What is the InChIKey of N-[[6-(4,4-difluorocyclohexyl)oxy-3-pyridinyl]methyl]-3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-1H-isoindole-1-carboxamide?
The InChIKey is FNTVYQZAFGKZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O3/c1-19(16-21-6-4-5-15-32-21)35-26(23-7-2-3-8-24(23)28(35)37)27(36)34-18-20-9-10-25(33-17-20)38-22-11-13-29(30,31)14-12-22/h2-10,15,17,19,22,26H,11-14,16,18H2,1H3,(H,34,36).
What are the key properties of N-[[6-(4,4-difluorocyclohexyl)oxy-3-pyridinyl]methyl]-3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-1H-isoindole-1-carboxamide?
N-[[6-(4,4-difluorocyclohexyl)oxy-3-pyridinyl]methyl]-3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-1H-isoindole-1-carboxamide has a molecular weight of 520.58 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4,4-difluorocyclohexyl)oxy-3-pyridinyl]methyl]-3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-1H-isoindole-1-carboxamide is sourced from PubChem (CID 44552808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).