(1R,2R,5S)-N-[(1S)-1-cyanoethyl]-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

C28H31F2N7O2S — CID 118309039

IUPAC(1R,2R,5S)-N-[(1S)-1-cyanoethyl]-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)N[C@@H](C)C#N)cc2)CC1
InChIInChI=1S/C28H31F2N7O2S/c1-18(16-31)34-28(38)23-15-20(29)6-9-22(23)26-24(17-37(35-26)27-25(30)3-2-10-33-27)19-4-7-21(8-5-19)36-11-13-40(32,39)14-12-36/h2-5,7-8,10,17-18,20,22-23,32H,6,9,11-15H2,1H3,(H,34,38)/t18-,20-,22+,23+/m0/s1
InChIKeyQNPDPHMOVKNDAF-NEKRIBJYSA-N
MW567.67 g/mol
LogP4.19
Rot. Bonds6

About (1R,2R,5S)-N-[(1S)-1-cyanoethyl]-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-[(1S)-1-cyanoethyl]-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 118309039) has the molecular formula C28H31F2N7O2S and a molecular weight of 567.67 g/mol. Its IUPAC name is (1R,2R,5S)-N-[(1S)-1-cyanoethyl]-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-[(1S)-1-cyanoethyl]-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 CID118309039
Molecular FormulaC28H31F2N7O2S
Molecular Weight567.67 g/mol
Exact Mass567.22
IUPAC Name(1R,2R,5S)-N-[(1S)-1-cyanoethyl]-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)N[C@@H](C)C#N)cc2)CC1
InChIInChI=1S/C28H31F2N7O2S/c1-18(16-31)34-28(38)23-15-20(29)6-9-22(23)26-24(17-37(35-26)27-25(30)3-2-10-33-27)19-4-7-21(8-5-19)36-11-13-40(32,39)14-12-36/h2-5,7-8,10,17-18,20,22-23,32H,6,9,11-15H2,1H3,(H,34,38)/t18-,20-,22+,23+/m0/s1
InChIKeyQNPDPHMOVKNDAF-NEKRIBJYSA-N
XLogP4.19
TPSA127.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.67
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,2R,5S)-N-[(1S)-1-cyanoethyl]-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-[(1S)-1-cyanoethyl]-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-[(1S)-1-cyanoethyl]-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 118309039) is (1R,2R,5S)-N-[(1S)-1-cyanoethyl]-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-[(1S)-1-cyanoethyl]-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-[(1S)-1-cyanoethyl]-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)N[C@@H](C)C#N)cc2)CC1.
What is the InChIKey of (1R,2R,5S)-N-[(1S)-1-cyanoethyl]-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 QNPDPHMOVKNDAF-NEKRIBJYSA-N. The full InChI is InChI=1S/C28H31F2N7O2S/c1-18(16-31)34-28(38)23-15-20(29)6-9-22(23)26-24(17-37(35-26)27-25(30)3-2-10-33-27)19-4-7-21(8-5-19)36-11-13-40(32,39)14-12-36/h2-5,7-8,10,17-18,20,22-23,32H,6,9,11-15H2,1H3,(H,34,38)/t18-,20-,22+,23+/m0/s1.
What are the key properties of (1R,2R,5S)-N-[(1S)-1-cyanoethyl]-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-[(1S)-1-cyanoethyl]-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 567.67 g/mol, XLogP of 4.19, 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-[(1S)-1-cyanoethyl]-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 118309039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).