1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[8-[(3R)-3-methylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phenyl]-3-methylimidazol-2-one

C27H25ClFN7O2 — CID 166165599

IUPAC1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[8-[(3R)-3-methylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phenyl]-3-methylimidazol-2-one
SMILESC[C@@H]1CN(c2cc(-c3cc(F)cc(-c4ccc(-n5ccn(C)c5=O)c(Cl)c4)c3O)cn3ncnc23)CCN1
InChIInChI=1S/C27H25ClFN7O2/c1-16-13-34(6-5-30-16)24-10-18(14-36-26(24)31-15-32-36)21-12-19(29)11-20(25(21)37)17-3-4-23(22(28)9-17)35-8-7-33(2)27(35)38/h3-4,7-12,14-16,30,37H,5-6,13H2,1-2H3/t16-/m1/s1
InChIKeyXCVHCJWKYMOIQU-MRXNPFEDSA-N
MW534.00 g/mol
LogP3.85
Rot. Bonds4

About 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[8-[(3R)-3-methylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phenyl]-3-methylimidazol-2-one

1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[8-[(3R)-3-methylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phenyl]-3-methylimidazol-2-one (PubChem CID 166165599) has the molecular formula C27H25ClFN7O2 and a molecular weight of 534.00 g/mol. Its IUPAC name is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[8-[(3R)-3-methylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phenyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[8-[(3R)-3-methylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phenyl]-3-methylimidazol-2-one
PubChem CID166165599
Molecular FormulaC27H25ClFN7O2
Molecular Weight534.00 g/mol
Exact Mass533.17
IUPAC Name1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[8-[(3R)-3-methylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phenyl]-3-methylimidazol-2-one
SMILESC[C@@H]1CN(c2cc(-c3cc(F)cc(-c4ccc(-n5ccn(C)c5=O)c(Cl)c4)c3O)cn3ncnc23)CCN1
InChIInChI=1S/C27H25ClFN7O2/c1-16-13-34(6-5-30-16)24-10-18(14-36-26(24)31-15-32-36)21-12-19(29)11-20(25(21)37)17-3-4-23(22(28)9-17)35-8-7-33(2)27(35)38/h3-4,7-12,14-16,30,37H,5-6,13H2,1-2H3/t16-/m1/s1
InChIKeyXCVHCJWKYMOIQU-MRXNPFEDSA-N
XLogP3.85
TPSA92.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.00
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[8-[(3R)-3-methylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phenyl]-3-methylimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[8-[(3R)-3-methylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phenyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[8-[(3R)-3-methylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phenyl]-3-methylimidazol-2-one (CID 166165599) is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[8-[(3R)-3-methylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phenyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[8-[(3R)-3-methylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phenyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[8-[(3R)-3-methylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phenyl]-3-methylimidazol-2-one is C[C@@H]1CN(c2cc(-c3cc(F)cc(-c4ccc(-n5ccn(C)c5=O)c(Cl)c4)c3O)cn3ncnc23)CCN1.
What is the InChIKey of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[8-[(3R)-3-methylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phenyl]-3-methylimidazol-2-one?
The InChIKey is XCVHCJWKYMOIQU-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H25ClFN7O2/c1-16-13-34(6-5-30-16)24-10-18(14-36-26(24)31-15-32-36)21-12-19(29)11-20(25(21)37)17-3-4-23(22(28)9-17)35-8-7-33(2)27(35)38/h3-4,7-12,14-16,30,37H,5-6,13H2,1-2H3/t16-/m1/s1.
What are the key properties of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[8-[(3R)-3-methylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phenyl]-3-methylimidazol-2-one?
1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[8-[(3R)-3-methylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phenyl]-3-methylimidazol-2-one has a molecular weight of 534.00 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[8-[(3R)-3-methylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166165599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).