3-chloro-1-[2-[2-[(1S)-1-cyclopropyl-1-hydroxyethyl]pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one

C27H24ClF2N5O3 — CID 166505988

IUPAC3-chloro-1-[2-[2-[(1S)-1-cyclopropyl-1-hydroxyethyl]pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one
SMILESCc1cnc(-c2ccnc([C@@](C)(O)C3CC3)n2)cc1-n1c(C)cc(OCc2ncc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C27H24ClF2N5O3/c1-14-11-32-20(19-6-7-31-26(34-19)27(3,37)16-4-5-16)10-22(14)35-15(2)8-23(24(28)25(35)36)38-13-21-18(30)9-17(29)12-33-21/h6-12,16,37H,4-5,13H2,1-3H3/t27-/m0/s1
InChIKeyMFPICHSQTLJIFK-MHZLTWQESA-N
MW539.97 g/mol
LogP4.83
Rot. Bonds7

About 3-chloro-1-[2-[2-[(1S)-1-cyclopropyl-1-hydroxyethyl]pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one

3-chloro-1-[2-[2-[(1S)-1-cyclopropyl-1-hydroxyethyl]pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one (PubChem CID 166505988) has the molecular formula C27H24ClF2N5O3 and a molecular weight of 539.97 g/mol. Its IUPAC name is 3-chloro-1-[2-[2-[(1S)-1-cyclopropyl-1-hydroxyethyl]pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-chloro-1-[2-[2-[(1S)-1-cyclopropyl-1-hydroxyethyl]pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one
PubChem CID166505988
Molecular FormulaC27H24ClF2N5O3
Molecular Weight539.97 g/mol
Exact Mass539.15
IUPAC Name3-chloro-1-[2-[2-[(1S)-1-cyclopropyl-1-hydroxyethyl]pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one
SMILESCc1cnc(-c2ccnc([C@@](C)(O)C3CC3)n2)cc1-n1c(C)cc(OCc2ncc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C27H24ClF2N5O3/c1-14-11-32-20(19-6-7-31-26(34-19)27(3,37)16-4-5-16)10-22(14)35-15(2)8-23(24(28)25(35)36)38-13-21-18(30)9-17(29)12-33-21/h6-12,16,37H,4-5,13H2,1-3H3/t27-/m0/s1
InChIKeyMFPICHSQTLJIFK-MHZLTWQESA-N
XLogP4.83
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.97
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-chloro-1-[2-[2-[(1S)-1-cyclopropyl-1-hydroxyethyl]pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-[2-[(1S)-1-cyclopropyl-1-hydroxyethyl]pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one?
The IUPAC name of 3-chloro-1-[2-[2-[(1S)-1-cyclopropyl-1-hydroxyethyl]pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one (CID 166505988) is 3-chloro-1-[2-[2-[(1S)-1-cyclopropyl-1-hydroxyethyl]pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one.
What is the SMILES notation for 3-chloro-1-[2-[2-[(1S)-1-cyclopropyl-1-hydroxyethyl]pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one?
The canonical SMILES for 3-chloro-1-[2-[2-[(1S)-1-cyclopropyl-1-hydroxyethyl]pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one is Cc1cnc(-c2ccnc([C@@](C)(O)C3CC3)n2)cc1-n1c(C)cc(OCc2ncc(F)cc2F)c(Cl)c1=O.
What is the InChIKey of 3-chloro-1-[2-[2-[(1S)-1-cyclopropyl-1-hydroxyethyl]pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one?
The InChIKey is MFPICHSQTLJIFK-MHZLTWQESA-N. The full InChI is InChI=1S/C27H24ClF2N5O3/c1-14-11-32-20(19-6-7-31-26(34-19)27(3,37)16-4-5-16)10-22(14)35-15(2)8-23(24(28)25(35)36)38-13-21-18(30)9-17(29)12-33-21/h6-12,16,37H,4-5,13H2,1-3H3/t27-/m0/s1.
What are the key properties of 3-chloro-1-[2-[2-[(1S)-1-cyclopropyl-1-hydroxyethyl]pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one?
3-chloro-1-[2-[2-[(1S)-1-cyclopropyl-1-hydroxyethyl]pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one has a molecular weight of 539.97 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2-[2-[(1S)-1-cyclopropyl-1-hydroxyethyl]pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one is sourced from PubChem (CID 166505988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).