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

C30H34FN7O2S — CID 118309021

IUPACtrans-(1R,2R)-N-(1-cyanocyclopropyl)-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]3CCCC[C@H]3C(=O)NC3(C#N)CC3)cc2)CC1
InChIInChI=1S/C30H34FN7O2S/c1-33-41(40)16-14-37(15-17-41)23-9-6-21(7-10-23)26-19-38(27-11-8-22(31)18-34-27)36-28(26)24-4-2-3-5-25(24)29(39)35-30(20-32)12-13-30/h6-11,18-19,24-25H,2-5,12-17H2,1H3,(H,35,39)/t24-,25-/m1/s1
InChIKeyGCEWNLAKMUSKCW-JWQCQUIFSA-N
MW575.71 g/mol
LogP4.44
Rot. Bonds6

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-methylimino-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-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide (PubChem CID 118309021) has the molecular formula C30H34FN7O2S and a molecular weight of 575.71 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-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 Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-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 CID118309021
Molecular FormulaC30H34FN7O2S
Molecular Weight575.71 g/mol
Exact Mass575.25
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-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]3CCCC[C@H]3C(=O)NC3(C#N)CC3)cc2)CC1
InChIInChI=1S/C30H34FN7O2S/c1-33-41(40)16-14-37(15-17-41)23-9-6-21(7-10-23)26-19-38(27-11-8-22(31)18-34-27)36-28(26)24-4-2-3-5-25(24)29(39)35-30(20-32)12-13-30/h6-11,18-19,24-25H,2-5,12-17H2,1H3,(H,35,39)/t24-,25-/m1/s1
InChIKeyGCEWNLAKMUSKCW-JWQCQUIFSA-N
XLogP4.44
TPSA116.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.71
LogP ≤ 54.44
H-Bond Donors ≤ 51
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-methylimino-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-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide (CID 118309021) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-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 trans-(1R,2R)-N-(1-cyanocyclopropyl)-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 trans-(1R,2R)-N-(1-cyanocyclopropyl)-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]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-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide?
The InChIKey is GCEWNLAKMUSKCW-JWQCQUIFSA-N. The full InChI is InChI=1S/C30H34FN7O2S/c1-33-41(40)16-14-37(15-17-41)23-9-6-21(7-10-23)26-19-38(27-11-8-22(31)18-34-27)36-28(26)24-4-2-3-5-25(24)29(39)35-30(20-32)12-13-30/h6-11,18-19,24-25H,2-5,12-17H2,1H3,(H,35,39)/t24-,25-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-methylimino-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-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide has a molecular weight of 575.71 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 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-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118309021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).