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

C29H29F3N6O3S — CID 118308977

IUPACtrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]-4,4-difluorocyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2CCC(F)(F)C[C@H]2c2nn(-c3ccc(F)cn3)cc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
InChIInChI=1S/C29H29F3N6O3S/c30-20-3-6-25(34-16-20)38-17-24(19-1-4-21(5-2-19)37-11-13-42(40,41)14-12-37)26(36-38)23-15-29(31,32)8-7-22(23)27(39)35-28(18-33)9-10-28/h1-6,16-17,22-23H,7-15H2,(H,35,39)/t22-,23-/m1/s1
InChIKeyBUTNEULMJHNBKT-DHIUTWEWSA-N
MW598.65 g/mol
LogP4.00
Rot. Bonds6

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

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 118308977) has the molecular formula C29H29F3N6O3S and a molecular weight of 598.65 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID118308977
Molecular FormulaC29H29F3N6O3S
Molecular Weight598.65 g/mol
Exact Mass598.20
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]-4,4-difluorocyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2CCC(F)(F)C[C@H]2c2nn(-c3ccc(F)cn3)cc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
InChIInChI=1S/C29H29F3N6O3S/c30-20-3-6-25(34-16-20)38-17-24(19-1-4-21(5-2-19)37-11-13-42(40,41)14-12-37)26(36-38)23-15-29(31,32)8-7-22(23)27(39)35-28(18-33)9-10-28/h1-6,16-17,22-23H,7-15H2,(H,35,39)/t22-,23-/m1/s1
InChIKeyBUTNEULMJHNBKT-DHIUTWEWSA-N
XLogP4.00
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.65
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]-4,4-difluorocyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]-4,4-difluorocyclohexane-1-carboxamide (CID 118308977) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]-4,4-difluorocyclohexane-1-carboxamide is N#CC1(NC(=O)[C@@H]2CCC(F)(F)C[C@H]2c2nn(-c3ccc(F)cn3)cc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1.
What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is BUTNEULMJHNBKT-DHIUTWEWSA-N. The full InChI is InChI=1S/C29H29F3N6O3S/c30-20-3-6-25(34-16-20)38-17-24(19-1-4-21(5-2-19)37-11-13-42(40,41)14-12-37)26(36-38)23-15-29(31,32)8-7-22(23)27(39)35-28(18-33)9-10-28/h1-6,16-17,22-23H,7-15H2,(H,35,39)/t22-,23-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]-4,4-difluorocyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 598.65 g/mol, XLogP of 4.00, 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-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 118308977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).