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

C29H31F2N7O2S — CID 118308972

IUPAC(1R,2R,5S)-N-(1-cyanocyclopropyl)-5-fluoro-2-[1-(3-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide
SMILES[H]N=S1(=O)CCN(c2ccc(-c3cn(-c4ncccc4F)nc3[C@@H]3CC[C@H](F)C[C@H]3C(=O)NC3(C#N)CC3)cc2)CC1
InChIInChI=1S/C29H31F2N7O2S/c30-20-5-8-22(23(16-20)28(39)35-29(18-32)9-10-29)26-24(17-38(36-26)27-25(31)2-1-11-34-27)19-3-6-21(7-4-19)37-12-14-41(33,40)15-13-37/h1-4,6-7,11,17,20,22-23,33H,5,8-10,12-16H2,(H,35,39)/t20-,22+,23+/m0/s1
InChIKeyLHSLAAOOWBOLBO-MDNUFGMLSA-N
MW579.68 g/mol
LogP4.33
Rot. Bonds6

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

(1R,2R,5S)-N-(1-cyanocyclopropyl)-5-fluoro-2-[1-(3-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide (PubChem CID 118308972) has the molecular formula C29H31F2N7O2S and a molecular weight of 579.68 g/mol. Its IUPAC name is (1R,2R,5S)-N-(1-cyanocyclopropyl)-5-fluoro-2-[1-(3-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,5S)-N-(1-cyanocyclopropyl)-5-fluoro-2-[1-(3-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide
PubChem CID118308972
Molecular FormulaC29H31F2N7O2S
Molecular Weight579.68 g/mol
Exact Mass579.22
IUPAC Name(1R,2R,5S)-N-(1-cyanocyclopropyl)-5-fluoro-2-[1-(3-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide
SMILES[H]N=S1(=O)CCN(c2ccc(-c3cn(-c4ncccc4F)nc3[C@@H]3CC[C@H](F)C[C@H]3C(=O)NC3(C#N)CC3)cc2)CC1
InChIInChI=1S/C29H31F2N7O2S/c30-20-5-8-22(23(16-20)28(39)35-29(18-32)9-10-29)26-24(17-38(36-26)27-25(31)2-1-11-34-27)19-3-6-21(7-4-19)37-12-14-41(33,40)15-13-37/h1-4,6-7,11,17,20,22-23,33H,5,8-10,12-16H2,(H,35,39)/t20-,22+,23+/m0/s1
InChIKeyLHSLAAOOWBOLBO-MDNUFGMLSA-N
XLogP4.33
TPSA127.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.68
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,2R,5S)-N-(1-cyanocyclopropyl)-5-fluoro-2-[1-(3-fluoro-2-pyridinyl)-4-[4-(1-imino-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-(1-cyanocyclopropyl)-5-fluoro-2-[1-(3-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide?
The IUPAC name of (1R,2R,5S)-N-(1-cyanocyclopropyl)-5-fluoro-2-[1-(3-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide (CID 118308972) is (1R,2R,5S)-N-(1-cyanocyclopropyl)-5-fluoro-2-[1-(3-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for (1R,2R,5S)-N-(1-cyanocyclopropyl)-5-fluoro-2-[1-(3-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide?
The canonical SMILES for (1R,2R,5S)-N-(1-cyanocyclopropyl)-5-fluoro-2-[1-(3-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide is [H]N=S1(=O)CCN(c2ccc(-c3cn(-c4ncccc4F)nc3[C@@H]3CC[C@H](F)C[C@H]3C(=O)NC3(C#N)CC3)cc2)CC1.
What is the InChIKey of (1R,2R,5S)-N-(1-cyanocyclopropyl)-5-fluoro-2-[1-(3-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide?
The InChIKey is LHSLAAOOWBOLBO-MDNUFGMLSA-N. The full InChI is InChI=1S/C29H31F2N7O2S/c30-20-5-8-22(23(16-20)28(39)35-29(18-32)9-10-29)26-24(17-38(36-26)27-25(31)2-1-11-34-27)19-3-6-21(7-4-19)37-12-14-41(33,40)15-13-37/h1-4,6-7,11,17,20,22-23,33H,5,8-10,12-16H2,(H,35,39)/t20-,22+,23+/m0/s1.
What are the key properties of (1R,2R,5S)-N-(1-cyanocyclopropyl)-5-fluoro-2-[1-(3-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide?
(1R,2R,5S)-N-(1-cyanocyclopropyl)-5-fluoro-2-[1-(3-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide has a molecular weight of 579.68 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-N-(1-cyanocyclopropyl)-5-fluoro-2-[1-(3-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118308972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).