3-[2-[(4aR,7aR)-4-(2,2-difluoroacetyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one

C30H35ClF2N8O3 — CID 90684167

IUPAC3-[2-[(4aR,7aR)-4-(2,2-difluoroacetyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3CCN(C(=O)C(F)F)[C@@H]4CCC[C@H]43)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C30H35ClF2N8O3/c1-16-5-7-17(8-6-16)15-41-25-20(36-29(41)40-10-9-39(28(42)26(32)33)22-3-2-4-23(22)40)12-21(27-37-30(43)44-38-27)35-24(25)18-11-19(31)14-34-13-18/h11-14,16-17,22-23,26-27,38H,2-10,15H2,1H3,(H,37,43)/t16?,17?,22-,23-,27?/m1/s1
InChIKeyCGKGLXMUNPKXJX-CIGWJWNUSA-N
MW629.11 g/mol
LogP5.05
Rot. Bonds6

About 3-[2-[(4aR,7aR)-4-(2,2-difluoroacetyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one

3-[2-[(4aR,7aR)-4-(2,2-difluoroacetyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 90684167) has the molecular formula C30H35ClF2N8O3 and a molecular weight of 629.11 g/mol. Its IUPAC name is 3-[2-[(4aR,7aR)-4-(2,2-difluoroacetyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[2-[(4aR,7aR)-4-(2,2-difluoroacetyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID90684167
Molecular FormulaC30H35ClF2N8O3
Molecular Weight629.11 g/mol
Exact Mass628.25
IUPAC Name3-[2-[(4aR,7aR)-4-(2,2-difluoroacetyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3CCN(C(=O)C(F)F)[C@@H]4CCC[C@H]43)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C30H35ClF2N8O3/c1-16-5-7-17(8-6-16)15-41-25-20(36-29(41)40-10-9-39(28(42)26(32)33)22-3-2-4-23(22)40)12-21(27-37-30(43)44-38-27)35-24(25)18-11-19(31)14-34-13-18/h11-14,16-17,22-23,26-27,38H,2-10,15H2,1H3,(H,37,43)/t16?,17?,22-,23-,27?/m1/s1
InChIKeyCGKGLXMUNPKXJX-CIGWJWNUSA-N
XLogP5.05
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.11
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[2-[(4aR,7aR)-4-(2,2-difluoroacetyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-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-[2-[(4aR,7aR)-4-(2,2-difluoroacetyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[2-[(4aR,7aR)-4-(2,2-difluoroacetyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one (CID 90684167) is 3-[2-[(4aR,7aR)-4-(2,2-difluoroacetyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 3-[2-[(4aR,7aR)-4-(2,2-difluoroacetyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[2-[(4aR,7aR)-4-(2,2-difluoroacetyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(N3CCN(C(=O)C(F)F)[C@@H]4CCC[C@H]43)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 3-[2-[(4aR,7aR)-4-(2,2-difluoroacetyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is CGKGLXMUNPKXJX-CIGWJWNUSA-N. The full InChI is InChI=1S/C30H35ClF2N8O3/c1-16-5-7-17(8-6-16)15-41-25-20(36-29(41)40-10-9-39(28(42)26(32)33)22-3-2-4-23(22)40)12-21(27-37-30(43)44-38-27)35-24(25)18-11-19(31)14-34-13-18/h11-14,16-17,22-23,26-27,38H,2-10,15H2,1H3,(H,37,43)/t16?,17?,22-,23-,27?/m1/s1.
What are the key properties of 3-[2-[(4aR,7aR)-4-(2,2-difluoroacetyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
3-[2-[(4aR,7aR)-4-(2,2-difluoroacetyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 629.11 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4aR,7aR)-4-(2,2-difluoroacetyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 90684167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).