(1R,2R,5S)-N-[(1S)-1-cyanoethyl]-5-fluoro-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide

C29H33F2N7O2S — CID 118308975

IUPAC(1R,2R,5S)-N-[(1S)-1-cyanoethyl]-5-fluoro-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide
SMILESCN=S1(=O)CCN(c2ccc(-c3cn(-c4ccc(F)cn4)nc3[C@@H]3CC[C@H](F)C[C@H]3C(=O)N[C@@H](C)C#N)cc2)CC1
InChIInChI=1S/C29H33F2N7O2S/c1-19(16-32)35-29(39)25-15-21(30)5-9-24(25)28-26(18-38(36-28)27-10-6-22(31)17-34-27)20-3-7-23(8-4-20)37-11-13-41(40,33-2)14-12-37/h3-4,6-8,10,17-19,21,24-25H,5,9,11-15H2,1-2H3,(H,35,39)/t19-,21-,24+,25+/m0/s1
InChIKeyNWCVWWYJFIPCQW-VFXZHPAVSA-N
MW581.69 g/mol
LogP4.24
Rot. Bonds6

About (1R,2R,5S)-N-[(1S)-1-cyanoethyl]-5-fluoro-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide

(1R,2R,5S)-N-[(1S)-1-cyanoethyl]-5-fluoro-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide (PubChem CID 118308975) has the molecular formula C29H33F2N7O2S and a molecular weight of 581.69 g/mol. Its IUPAC name is (1R,2R,5S)-N-[(1S)-1-cyanoethyl]-5-fluoro-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,5S)-N-[(1S)-1-cyanoethyl]-5-fluoro-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide
PubChem CID118308975
Molecular FormulaC29H33F2N7O2S
Molecular Weight581.69 g/mol
Exact Mass581.24
IUPAC Name(1R,2R,5S)-N-[(1S)-1-cyanoethyl]-5-fluoro-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide
SMILESCN=S1(=O)CCN(c2ccc(-c3cn(-c4ccc(F)cn4)nc3[C@@H]3CC[C@H](F)C[C@H]3C(=O)N[C@@H](C)C#N)cc2)CC1
InChIInChI=1S/C29H33F2N7O2S/c1-19(16-32)35-29(39)25-15-21(30)5-9-24(25)28-26(18-38(36-28)27-10-6-22(31)17-34-27)20-3-7-23(8-4-20)37-11-13-41(40,33-2)14-12-37/h3-4,6-8,10,17-19,21,24-25H,5,9,11-15H2,1-2H3,(H,35,39)/t19-,21-,24+,25+/m0/s1
InChIKeyNWCVWWYJFIPCQW-VFXZHPAVSA-N
XLogP4.24
TPSA116.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.69
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,2R,5S)-N-[(1S)-1-cyanoethyl]-5-fluoro-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-N-[(1S)-1-cyanoethyl]-5-fluoro-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide?
The IUPAC name of (1R,2R,5S)-N-[(1S)-1-cyanoethyl]-5-fluoro-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide (CID 118308975) is (1R,2R,5S)-N-[(1S)-1-cyanoethyl]-5-fluoro-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for (1R,2R,5S)-N-[(1S)-1-cyanoethyl]-5-fluoro-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide?
The canonical SMILES for (1R,2R,5S)-N-[(1S)-1-cyanoethyl]-5-fluoro-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide is CN=S1(=O)CCN(c2ccc(-c3cn(-c4ccc(F)cn4)nc3[C@@H]3CC[C@H](F)C[C@H]3C(=O)N[C@@H](C)C#N)cc2)CC1.
What is the InChIKey of (1R,2R,5S)-N-[(1S)-1-cyanoethyl]-5-fluoro-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide?
The InChIKey is NWCVWWYJFIPCQW-VFXZHPAVSA-N. The full InChI is InChI=1S/C29H33F2N7O2S/c1-19(16-32)35-29(39)25-15-21(30)5-9-24(25)28-26(18-38(36-28)27-10-6-22(31)17-34-27)20-3-7-23(8-4-20)37-11-13-41(40,33-2)14-12-37/h3-4,6-8,10,17-19,21,24-25H,5,9,11-15H2,1-2H3,(H,35,39)/t19-,21-,24+,25+/m0/s1.
What are the key properties of (1R,2R,5S)-N-[(1S)-1-cyanoethyl]-5-fluoro-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide?
(1R,2R,5S)-N-[(1S)-1-cyanoethyl]-5-fluoro-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide has a molecular weight of 581.69 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-N-[(1S)-1-cyanoethyl]-5-fluoro-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118308975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).