trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-1-carboxamide

C32H36FN5O3S — CID 129133000

IUPACtrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-1-carboxamide
SMILESCC1(C)CC[C@@H](C(=O)NC2(C#N)CC2)[C@H](c2nn(-c3ccc(F)cc3)cc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)C1
InChIInChI=1S/C32H36FN5O3S/c1-31(2)12-11-26(30(39)35-32(21-34)13-14-32)27(19-31)29-28(20-38(36-29)25-9-5-23(33)6-10-25)22-3-7-24(8-4-22)37-15-17-42(40,41)18-16-37/h3-10,20,26-27H,11-19H2,1-2H3,(H,35,39)/t26-,27-/m1/s1
InChIKeyAPIDMMUWPPNKCW-KAYWLYCHSA-N
MW589.74 g/mol
LogP5.00
Rot. Bonds6

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-1-carboxamide

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-1-carboxamide (PubChem CID 129133000) has the molecular formula C32H36FN5O3S and a molecular weight of 589.74 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-(4-fluorophenyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-1-carboxamide
PubChem CID129133000
Molecular FormulaC32H36FN5O3S
Molecular Weight589.74 g/mol
Exact Mass589.25
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-1-carboxamide
SMILESCC1(C)CC[C@@H](C(=O)NC2(C#N)CC2)[C@H](c2nn(-c3ccc(F)cc3)cc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)C1
InChIInChI=1S/C32H36FN5O3S/c1-31(2)12-11-26(30(39)35-32(21-34)13-14-32)27(19-31)29-28(20-38(36-29)25-9-5-23(33)6-10-25)22-3-7-24(8-4-22)37-15-17-42(40,41)18-16-37/h3-10,20,26-27H,11-19H2,1-2H3,(H,35,39)/t26-,27-/m1/s1
InChIKeyAPIDMMUWPPNKCW-KAYWLYCHSA-N
XLogP5.00
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.74
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(4-fluorophenyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-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-(4-fluorophenyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-1-carboxamide (CID 129133000) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-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-(4-fluorophenyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-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-(4-fluorophenyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-1-carboxamide is CC1(C)CC[C@@H](C(=O)NC2(C#N)CC2)[C@H](c2nn(-c3ccc(F)cc3)cc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)C1.
What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-1-carboxamide?
The InChIKey is APIDMMUWPPNKCW-KAYWLYCHSA-N. The full InChI is InChI=1S/C32H36FN5O3S/c1-31(2)12-11-26(30(39)35-32(21-34)13-14-32)27(19-31)29-28(20-38(36-29)25-9-5-23(33)6-10-25)22-3-7-24(8-4-22)37-15-17-42(40,41)18-16-37/h3-10,20,26-27H,11-19H2,1-2H3,(H,35,39)/t26-,27-/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-(4-fluorophenyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-1-carboxamide has a molecular weight of 589.74 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(4-fluorophenyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 129133000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).