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

C29H30F3N7O2S — CID 118308970

IUPACtrans-(1R,2R)-N-(1-cyanocyclopropyl)-4,4-difluoro-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]3CC(F)(F)CC[C@H]3C(=O)NC3(C#N)CC3)cc2)CC1
InChIInChI=1S/C29H30F3N7O2S/c30-20-3-6-25(35-16-20)39-17-24(19-1-4-21(5-2-19)38-11-13-42(34,41)14-12-38)26(37-39)23-15-29(31,32)8-7-22(23)27(40)36-28(18-33)9-10-28/h1-6,16-17,22-23,34H,7-15H2,(H,36,40)/t22-,23-/m1/s1
InChIKeyCPPZJMUOJAFMPW-DHIUTWEWSA-N
MW597.67 g/mol
LogP4.63
Rot. Bonds6

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-4,4-difluoro-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)-4,4-difluoro-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 118308970) has the molecular formula C29H30F3N7O2S and a molecular weight of 597.67 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-4,4-difluoro-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)-4,4-difluoro-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 CID118308970
Molecular FormulaC29H30F3N7O2S
Molecular Weight597.67 g/mol
Exact Mass597.21
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-4,4-difluoro-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]3CC(F)(F)CC[C@H]3C(=O)NC3(C#N)CC3)cc2)CC1
InChIInChI=1S/C29H30F3N7O2S/c30-20-3-6-25(35-16-20)39-17-24(19-1-4-21(5-2-19)38-11-13-42(34,41)14-12-38)26(37-39)23-15-29(31,32)8-7-22(23)27(40)36-28(18-33)9-10-28/h1-6,16-17,22-23,34H,7-15H2,(H,36,40)/t22-,23-/m1/s1
InChIKeyCPPZJMUOJAFMPW-DHIUTWEWSA-N
XLogP4.63
TPSA127.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.67
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze trans-(1R,2R)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-[1-(5-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 trans-(1R,2R)-N-(1-cyanocyclopropyl)-4,4-difluoro-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)-4,4-difluoro-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 118308970) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-4,4-difluoro-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)-4,4-difluoro-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)-4,4-difluoro-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]3CC(F)(F)CC[C@H]3C(=O)NC3(C#N)CC3)cc2)CC1.
What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-4,4-difluoro-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 CPPZJMUOJAFMPW-DHIUTWEWSA-N. The full InChI is InChI=1S/C29H30F3N7O2S/c30-20-3-6-25(35-16-20)39-17-24(19-1-4-21(5-2-19)38-11-13-42(34,41)14-12-38)26(37-39)23-15-29(31,32)8-7-22(23)27(40)36-28(18-33)9-10-28/h1-6,16-17,22-23,34H,7-15H2,(H,36,40)/t22-,23-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-4,4-difluoro-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)-4,4-difluoro-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 597.67 g/mol, XLogP of 4.63, 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)-4,4-difluoro-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 118308970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).