(2S)-4-[(1R,2R)-2-[1-(3-fluoro-2-pyridinyl)-5-methyl-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexyl]-4-oxo-2-propan-2-ylbutanenitrile

C33H41FN6O2S — CID 161265641

IUPAC(2S)-4-[(1R,2R)-2-[1-(3-fluoro-2-pyridinyl)-5-methyl-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexyl]-4-oxo-2-propan-2-ylbutanenitrile
SMILESCN=S1(=O)CCN(c2ccc(-c3c([C@@H]4CCCC[C@H]4C(=O)C[C@H](C#N)C(C)C)nn(-c4ncccc4F)c3C)cc2)CC1
InChIInChI=1S/C33H41FN6O2S/c1-22(2)25(21-35)20-30(41)27-8-5-6-9-28(27)32-31(23(3)40(38-32)33-29(34)10-7-15-37-33)24-11-13-26(14-12-24)39-16-18-43(42,36-4)19-17-39/h7,10-15,22,25,27-28H,5-6,8-9,16-20H2,1-4H3/t25-,27-,28-/m1/s1
InChIKeyVDDJMDMBZAIQRJ-BIYCFNCWSA-N
MW604.80 g/mol
LogP6.33
Rot. Bonds8

About (2S)-4-[(1R,2R)-2-[1-(3-fluoro-2-pyridinyl)-5-methyl-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexyl]-4-oxo-2-propan-2-ylbutanenitrile

(2S)-4-[(1R,2R)-2-[1-(3-fluoro-2-pyridinyl)-5-methyl-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexyl]-4-oxo-2-propan-2-ylbutanenitrile (PubChem CID 161265641) has the molecular formula C33H41FN6O2S and a molecular weight of 604.80 g/mol. Its IUPAC name is (2S)-4-[(1R,2R)-2-[1-(3-fluoro-2-pyridinyl)-5-methyl-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexyl]-4-oxo-2-propan-2-ylbutanenitrile.

Molecular Properties

Compound Name(2S)-4-[(1R,2R)-2-[1-(3-fluoro-2-pyridinyl)-5-methyl-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexyl]-4-oxo-2-propan-2-ylbutanenitrile
PubChem CID161265641
Molecular FormulaC33H41FN6O2S
Molecular Weight604.80 g/mol
Exact Mass604.30
IUPAC Name(2S)-4-[(1R,2R)-2-[1-(3-fluoro-2-pyridinyl)-5-methyl-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexyl]-4-oxo-2-propan-2-ylbutanenitrile
SMILESCN=S1(=O)CCN(c2ccc(-c3c([C@@H]4CCCC[C@H]4C(=O)C[C@H](C#N)C(C)C)nn(-c4ncccc4F)c3C)cc2)CC1
InChIInChI=1S/C33H41FN6O2S/c1-22(2)25(21-35)20-30(41)27-8-5-6-9-28(27)32-31(23(3)40(38-32)33-29(34)10-7-15-37-33)24-11-13-26(14-12-24)39-16-18-43(42,36-4)19-17-39/h7,10-15,22,25,27-28H,5-6,8-9,16-20H2,1-4H3/t25-,27-,28-/m1/s1
InChIKeyVDDJMDMBZAIQRJ-BIYCFNCWSA-N
XLogP6.33
TPSA104.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.80
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2S)-4-[(1R,2R)-2-[1-(3-fluoro-2-pyridinyl)-5-methyl-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexyl]-4-oxo-2-propan-2-ylbutanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(1R,2R)-2-[1-(3-fluoro-2-pyridinyl)-5-methyl-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexyl]-4-oxo-2-propan-2-ylbutanenitrile?
The IUPAC name of (2S)-4-[(1R,2R)-2-[1-(3-fluoro-2-pyridinyl)-5-methyl-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexyl]-4-oxo-2-propan-2-ylbutanenitrile (CID 161265641) is (2S)-4-[(1R,2R)-2-[1-(3-fluoro-2-pyridinyl)-5-methyl-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexyl]-4-oxo-2-propan-2-ylbutanenitrile.
What is the SMILES notation for (2S)-4-[(1R,2R)-2-[1-(3-fluoro-2-pyridinyl)-5-methyl-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexyl]-4-oxo-2-propan-2-ylbutanenitrile?
The canonical SMILES for (2S)-4-[(1R,2R)-2-[1-(3-fluoro-2-pyridinyl)-5-methyl-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexyl]-4-oxo-2-propan-2-ylbutanenitrile is CN=S1(=O)CCN(c2ccc(-c3c([C@@H]4CCCC[C@H]4C(=O)C[C@H](C#N)C(C)C)nn(-c4ncccc4F)c3C)cc2)CC1.
What is the InChIKey of (2S)-4-[(1R,2R)-2-[1-(3-fluoro-2-pyridinyl)-5-methyl-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexyl]-4-oxo-2-propan-2-ylbutanenitrile?
The InChIKey is VDDJMDMBZAIQRJ-BIYCFNCWSA-N. The full InChI is InChI=1S/C33H41FN6O2S/c1-22(2)25(21-35)20-30(41)27-8-5-6-9-28(27)32-31(23(3)40(38-32)33-29(34)10-7-15-37-33)24-11-13-26(14-12-24)39-16-18-43(42,36-4)19-17-39/h7,10-15,22,25,27-28H,5-6,8-9,16-20H2,1-4H3/t25-,27-,28-/m1/s1.
What are the key properties of (2S)-4-[(1R,2R)-2-[1-(3-fluoro-2-pyridinyl)-5-methyl-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexyl]-4-oxo-2-propan-2-ylbutanenitrile?
(2S)-4-[(1R,2R)-2-[1-(3-fluoro-2-pyridinyl)-5-methyl-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexyl]-4-oxo-2-propan-2-ylbutanenitrile has a molecular weight of 604.80 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(1R,2R)-2-[1-(3-fluoro-2-pyridinyl)-5-methyl-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexyl]-4-oxo-2-propan-2-ylbutanenitrile is sourced from PubChem (CID 161265641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).