3-[4-(5-chloro-3-pyridinyl)-2-(2-fluoroanilino)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one

C27H27ClFN7O2 — CID 90684090

IUPAC3-[4-(5-chloro-3-pyridinyl)-2-(2-fluoroanilino)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(Nc3ccccc3F)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C27H27ClFN7O2/c1-15-6-8-16(9-7-15)14-36-24-21(33-26(36)32-20-5-3-2-4-19(20)29)11-22(25-34-27(37)38-35-25)31-23(24)17-10-18(28)13-30-12-17/h2-5,10-13,15-16,25,35H,6-9,14H2,1H3,(H,32,33)(H,34,37)
InChIKeyQLPHBGIRZRNLFC-UHFFFAOYSA-N
MW536.01 g/mol
LogP6.10
Rot. Bonds6

About 3-[4-(5-chloro-3-pyridinyl)-2-(2-fluoroanilino)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one

3-[4-(5-chloro-3-pyridinyl)-2-(2-fluoroanilino)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 90684090) has the molecular formula C27H27ClFN7O2 and a molecular weight of 536.01 g/mol. Its IUPAC name is 3-[4-(5-chloro-3-pyridinyl)-2-(2-fluoroanilino)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[4-(5-chloro-3-pyridinyl)-2-(2-fluoroanilino)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID90684090
Molecular FormulaC27H27ClFN7O2
Molecular Weight536.01 g/mol
Exact Mass535.19
IUPAC Name3-[4-(5-chloro-3-pyridinyl)-2-(2-fluoroanilino)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(Nc3ccccc3F)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C27H27ClFN7O2/c1-15-6-8-16(9-7-15)14-36-24-21(33-26(36)32-20-5-3-2-4-19(20)29)11-22(25-34-27(37)38-35-25)31-23(24)17-10-18(28)13-30-12-17/h2-5,10-13,15-16,25,35H,6-9,14H2,1H3,(H,32,33)(H,34,37)
InChIKeyQLPHBGIRZRNLFC-UHFFFAOYSA-N
XLogP6.10
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.01
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[4-(5-chloro-3-pyridinyl)-2-(2-fluoroanilino)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-3-pyridinyl)-2-(2-fluoroanilino)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[4-(5-chloro-3-pyridinyl)-2-(2-fluoroanilino)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one (CID 90684090) is 3-[4-(5-chloro-3-pyridinyl)-2-(2-fluoroanilino)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 3-[4-(5-chloro-3-pyridinyl)-2-(2-fluoroanilino)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[4-(5-chloro-3-pyridinyl)-2-(2-fluoroanilino)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(Nc3ccccc3F)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 3-[4-(5-chloro-3-pyridinyl)-2-(2-fluoroanilino)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is QLPHBGIRZRNLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN7O2/c1-15-6-8-16(9-7-15)14-36-24-21(33-26(36)32-20-5-3-2-4-19(20)29)11-22(25-34-27(37)38-35-25)31-23(24)17-10-18(28)13-30-12-17/h2-5,10-13,15-16,25,35H,6-9,14H2,1H3,(H,32,33)(H,34,37).
What are the key properties of 3-[4-(5-chloro-3-pyridinyl)-2-(2-fluoroanilino)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
3-[4-(5-chloro-3-pyridinyl)-2-(2-fluoroanilino)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 536.01 g/mol, XLogP of 6.10, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloro-3-pyridinyl)-2-(2-fluoroanilino)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 90684090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).