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

C29H32FN7O2S — CID 118309023

IUPACtrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(5-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(-c4ccc(F)cn4)nc3[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)cc2)CC1
InChIInChI=1S/C29H32FN7O2S/c30-21-7-10-26(33-17-21)37-18-25(20-5-8-22(9-6-20)36-13-15-40(32,39)16-14-36)27(35-37)23-3-1-2-4-24(23)28(38)34-29(19-31)11-12-29/h5-10,17-18,23-24,32H,1-4,11-16H2,(H,34,38)/t23-,24-/m1/s1
InChIKeyXIMDRSBDCGNNIP-DNQXCXABSA-N
MW561.69 g/mol
LogP4.39
Rot. Bonds6

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

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide (PubChem CID 118309023) has the molecular formula C29H32FN7O2S and a molecular weight of 561.69 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide
PubChem CID118309023
Molecular FormulaC29H32FN7O2S
Molecular Weight561.69 g/mol
Exact Mass561.23
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(5-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(-c4ccc(F)cn4)nc3[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)cc2)CC1
InChIInChI=1S/C29H32FN7O2S/c30-21-7-10-26(33-17-21)37-18-25(20-5-8-22(9-6-20)36-13-15-40(32,39)16-14-36)27(35-37)23-3-1-2-4-24(23)28(38)34-29(19-31)11-12-29/h5-10,17-18,23-24,32H,1-4,11-16H2,(H,34,38)/t23-,24-/m1/s1
InChIKeyXIMDRSBDCGNNIP-DNQXCXABSA-N
XLogP4.39
TPSA127.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.69
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(5-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 trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide (CID 118309023) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(5-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 trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(5-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 trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(5-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(-c4ccc(F)cn4)nc3[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)cc2)CC1.
What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide?
The InChIKey is XIMDRSBDCGNNIP-DNQXCXABSA-N. The full InChI is InChI=1S/C29H32FN7O2S/c30-21-7-10-26(33-17-21)37-18-25(20-5-8-22(9-6-20)36-13-15-40(32,39)16-14-36)27(35-37)23-3-1-2-4-24(23)28(38)34-29(19-31)11-12-29/h5-10,17-18,23-24,32H,1-4,11-16H2,(H,34,38)/t23-,24-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(5-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 561.69 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(5-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 118309023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).