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

C26H31ClFN7O2 — CID 90684027

IUPAC3-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3CCC[C@H]3CF)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C26H31ClFN7O2/c1-15-4-6-16(7-5-15)14-35-23-20(31-25(35)34-8-2-3-19(34)11-28)10-21(24-32-26(36)37-33-24)30-22(23)17-9-18(27)13-29-12-17/h9-10,12-13,15-16,19,24,33H,2-8,11,14H2,1H3,(H,32,36)/t15?,16?,19-,24?/m0/s1
InChIKeySEAVUXADAKLHDM-ZIPUAZLFSA-N
MW528.03 g/mol
LogP5.15
Rot. Bonds6

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

3-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 90684027) has the molecular formula C26H31ClFN7O2 and a molecular weight of 528.03 g/mol. Its IUPAC name is 3-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-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-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID90684027
Molecular FormulaC26H31ClFN7O2
Molecular Weight528.03 g/mol
Exact Mass527.22
IUPAC Name3-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3CCC[C@H]3CF)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C26H31ClFN7O2/c1-15-4-6-16(7-5-15)14-35-23-20(31-25(35)34-8-2-3-19(34)11-28)10-21(24-32-26(36)37-33-24)30-22(23)17-9-18(27)13-29-12-17/h9-10,12-13,15-16,19,24,33H,2-8,11,14H2,1H3,(H,32,36)/t15?,16?,19-,24?/m0/s1
InChIKeySEAVUXADAKLHDM-ZIPUAZLFSA-N
XLogP5.15
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.03
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-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-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one (CID 90684027) is 3-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-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-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-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-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(N3CCC[C@H]3CF)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 3-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is SEAVUXADAKLHDM-ZIPUAZLFSA-N. The full InChI is InChI=1S/C26H31ClFN7O2/c1-15-4-6-16(7-5-15)14-35-23-20(31-25(35)34-8-2-3-19(34)11-28)10-21(24-32-26(36)37-33-24)30-22(23)17-9-18(27)13-29-12-17/h9-10,12-13,15-16,19,24,33H,2-8,11,14H2,1H3,(H,32,36)/t15?,16?,19-,24?/m0/s1.
What are the key properties of 3-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
3-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 528.03 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 90684027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).