(1S,2S)-1-(4-chloro-2-pyridinyl)-3-(3,5-difluorophenyl)-2-methylpropan-1-ol;1-[2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-methylpropyl]-4-pyridinyl]pyrrolidin-2-one

C34H34ClF4N3O3 — CID 157163466

IUPAC(1S,2S)-1-(4-chloro-2-pyridinyl)-3-(3,5-difluorophenyl)-2-methylpropan-1-ol;1-[2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-methylpropyl]-4-pyridinyl]pyrrolidin-2-one
SMILESC[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)c1cc(Cl)ccn1.C[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)c1cc(N2CCCC2=O)ccn1
InChIInChI=1S/C19H20F2N2O2.C15H14ClF2NO/c1-12(7-13-8-14(20)10-15(21)9-13)19(25)17-11-16(4-5-22-17)23-6-2-3-18(23)24;1-9(4-10-5-12(17)8-13(18)6-10)15(20)14-7-11(16)2-3-19-14/h4-5,8-12,19,25H,2-3,6-7H2,1H3;2-3,5-9,15,20H,4H2,1H3/t12-,19-;9-,15-/m00/s1
InChIKeyAMQIAQSBZLOHPV-XYVBVMSTSA-N
MW644.11 g/mol
LogP7.32
Rot. Bonds9

About (1S,2S)-1-(4-chloro-2-pyridinyl)-3-(3,5-difluorophenyl)-2-methylpropan-1-ol;1-[2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-methylpropyl]-4-pyridinyl]pyrrolidin-2-one

(1S,2S)-1-(4-chloro-2-pyridinyl)-3-(3,5-difluorophenyl)-2-methylpropan-1-ol;1-[2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-methylpropyl]-4-pyridinyl]pyrrolidin-2-one (PubChem CID 157163466) has the molecular formula C34H34ClF4N3O3 and a molecular weight of 644.11 g/mol. Its IUPAC name is (1S,2S)-1-(4-chloro-2-pyridinyl)-3-(3,5-difluorophenyl)-2-methylpropan-1-ol;1-[2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-methylpropyl]-4-pyridinyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(1S,2S)-1-(4-chloro-2-pyridinyl)-3-(3,5-difluorophenyl)-2-methylpropan-1-ol;1-[2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-methylpropyl]-4-pyridinyl]pyrrolidin-2-one
PubChem CID157163466
Molecular FormulaC34H34ClF4N3O3
Molecular Weight644.11 g/mol
Exact Mass643.22
IUPAC Name(1S,2S)-1-(4-chloro-2-pyridinyl)-3-(3,5-difluorophenyl)-2-methylpropan-1-ol;1-[2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-methylpropyl]-4-pyridinyl]pyrrolidin-2-one
SMILESC[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)c1cc(Cl)ccn1.C[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)c1cc(N2CCCC2=O)ccn1
InChIInChI=1S/C19H20F2N2O2.C15H14ClF2NO/c1-12(7-13-8-14(20)10-15(21)9-13)19(25)17-11-16(4-5-22-17)23-6-2-3-18(23)24;1-9(4-10-5-12(17)8-13(18)6-10)15(20)14-7-11(16)2-3-19-14/h4-5,8-12,19,25H,2-3,6-7H2,1H3;2-3,5-9,15,20H,4H2,1H3/t12-,19-;9-,15-/m00/s1
InChIKeyAMQIAQSBZLOHPV-XYVBVMSTSA-N
XLogP7.32
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.11
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2S)-1-(4-chloro-2-pyridinyl)-3-(3,5-difluorophenyl)-2-methylpropan-1-ol;1-[2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-methylpropyl]-4-pyridinyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(4-chloro-2-pyridinyl)-3-(3,5-difluorophenyl)-2-methylpropan-1-ol;1-[2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-methylpropyl]-4-pyridinyl]pyrrolidin-2-one?
The IUPAC name of (1S,2S)-1-(4-chloro-2-pyridinyl)-3-(3,5-difluorophenyl)-2-methylpropan-1-ol;1-[2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-methylpropyl]-4-pyridinyl]pyrrolidin-2-one (CID 157163466) is (1S,2S)-1-(4-chloro-2-pyridinyl)-3-(3,5-difluorophenyl)-2-methylpropan-1-ol;1-[2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-methylpropyl]-4-pyridinyl]pyrrolidin-2-one.
What is the SMILES notation for (1S,2S)-1-(4-chloro-2-pyridinyl)-3-(3,5-difluorophenyl)-2-methylpropan-1-ol;1-[2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-methylpropyl]-4-pyridinyl]pyrrolidin-2-one?
The canonical SMILES for (1S,2S)-1-(4-chloro-2-pyridinyl)-3-(3,5-difluorophenyl)-2-methylpropan-1-ol;1-[2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-methylpropyl]-4-pyridinyl]pyrrolidin-2-one is C[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)c1cc(Cl)ccn1.C[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)c1cc(N2CCCC2=O)ccn1.
What is the InChIKey of (1S,2S)-1-(4-chloro-2-pyridinyl)-3-(3,5-difluorophenyl)-2-methylpropan-1-ol;1-[2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-methylpropyl]-4-pyridinyl]pyrrolidin-2-one?
The InChIKey is AMQIAQSBZLOHPV-XYVBVMSTSA-N. The full InChI is InChI=1S/C19H20F2N2O2.C15H14ClF2NO/c1-12(7-13-8-14(20)10-15(21)9-13)19(25)17-11-16(4-5-22-17)23-6-2-3-18(23)24;1-9(4-10-5-12(17)8-13(18)6-10)15(20)14-7-11(16)2-3-19-14/h4-5,8-12,19,25H,2-3,6-7H2,1H3;2-3,5-9,15,20H,4H2,1H3/t12-,19-;9-,15-/m00/s1.
What are the key properties of (1S,2S)-1-(4-chloro-2-pyridinyl)-3-(3,5-difluorophenyl)-2-methylpropan-1-ol;1-[2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-methylpropyl]-4-pyridinyl]pyrrolidin-2-one?
(1S,2S)-1-(4-chloro-2-pyridinyl)-3-(3,5-difluorophenyl)-2-methylpropan-1-ol;1-[2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-methylpropyl]-4-pyridinyl]pyrrolidin-2-one has a molecular weight of 644.11 g/mol, XLogP of 7.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(4-chloro-2-pyridinyl)-3-(3,5-difluorophenyl)-2-methylpropan-1-ol;1-[2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-methylpropyl]-4-pyridinyl]pyrrolidin-2-one is sourced from PubChem (CID 157163466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).