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

C28H35ClFN7O3 — CID 90684118

IUPAC3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-4-ethoxy-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
SMILESCCO[C@@H]1C[C@@H](CF)N(c2nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c3n2CC2CCC(C)CC2)C1
InChIInChI=1S/C28H35ClFN7O3/c1-3-39-21-9-20(11-30)36(15-21)27-33-22-10-23(26-34-28(38)40-35-26)32-24(18-8-19(29)13-31-12-18)25(22)37(27)14-17-6-4-16(2)5-7-17/h8,10,12-13,16-17,20-21,26,35H,3-7,9,11,14-15H2,1-2H3,(H,34,38)/t16?,17?,20-,21+,26?/m0/s1
InChIKeyRLQYCSDFMMRITN-MHWIOLPKSA-N
MW572.09 g/mol
LogP5.17
Rot. Bonds8

About 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-4-ethoxy-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,4R)-4-ethoxy-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 90684118) has the molecular formula C28H35ClFN7O3 and a molecular weight of 572.09 g/mol. Its IUPAC name is 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-4-ethoxy-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,4R)-4-ethoxy-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID90684118
Molecular FormulaC28H35ClFN7O3
Molecular Weight572.09 g/mol
Exact Mass571.25
IUPAC Name3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-4-ethoxy-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
SMILESCCO[C@@H]1C[C@@H](CF)N(c2nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c3n2CC2CCC(C)CC2)C1
InChIInChI=1S/C28H35ClFN7O3/c1-3-39-21-9-20(11-30)36(15-21)27-33-22-10-23(26-34-28(38)40-35-26)32-24(18-8-19(29)13-31-12-18)25(22)37(27)14-17-6-4-16(2)5-7-17/h8,10,12-13,16-17,20-21,26,35H,3-7,9,11,14-15H2,1-2H3,(H,34,38)/t16?,17?,20-,21+,26?/m0/s1
InChIKeyRLQYCSDFMMRITN-MHWIOLPKSA-N
XLogP5.17
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.09
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-4-ethoxy-2-(fluoromethyl)pyrrolidin-1-yl]-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-[(2S,4R)-4-ethoxy-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,4R)-4-ethoxy-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one (CID 90684118) is 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-4-ethoxy-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,4R)-4-ethoxy-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,4R)-4-ethoxy-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one is CCO[C@@H]1C[C@@H](CF)N(c2nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c3n2CC2CCC(C)CC2)C1.
What is the InChIKey of 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-4-ethoxy-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 RLQYCSDFMMRITN-MHWIOLPKSA-N. The full InChI is InChI=1S/C28H35ClFN7O3/c1-3-39-21-9-20(11-30)36(15-21)27-33-22-10-23(26-34-28(38)40-35-26)32-24(18-8-19(29)13-31-12-18)25(22)37(27)14-17-6-4-16(2)5-7-17/h8,10,12-13,16-17,20-21,26,35H,3-7,9,11,14-15H2,1-2H3,(H,34,38)/t16?,17?,20-,21+,26?/m0/s1.
What are the key properties of 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-4-ethoxy-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,4R)-4-ethoxy-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 572.09 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-4-ethoxy-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 90684118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).