N-(1-cyanocyclopropyl)-3,3-difluorocyclohexane-1-carboxamide;4-[4-[5-(difluoromethyl)-1-(5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide

C30H31F5N6O2S — CID 144901345

About N-(1-cyanocyclopropyl)-3,3-difluorocyclohexane-1-carboxamide;4-[4-[5-(difluoromethyl)-1-(5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide

N-(1-cyanocyclopropyl)-3,3-difluorocyclohexane-1-carboxamide;4-[4-[5-(difluoromethyl)-1-(5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide (PubChem CID 144901345) has the molecular formula C30H31F5N6O2S and a molecular weight of 634.68 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-3,3-difluorocyclohexane-1-carboxamide;4-[4-[5-(difluoromethyl)-1-(5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide.

Molecular Properties

• Compound Name: N-(1-cyanocyclopropyl)-3,3-difluorocyclohexane-1-carboxamide;4-[4-[5-(difluoromethyl)-1-(5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
• PubChem CID: 144901345
• Molecular Formula: C30H31F5N6O2S
• Molecular Weight: 634.68 g/mol
• Exact Mass: 634.21
• IUPAC Name: N-(1-cyanocyclopropyl)-3,3-difluorocyclohexane-1-carboxamide;4-[4-[5-(difluoromethyl)-1-(5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
• SMILES: N#CC1(NC(=O)C2CCCC(F)(F)C2)CC1.O=S1CCN(c2ccc(-c3cnn(-c4ccc(F)cn4)c3C(F)F)cc2)CC1
• InChI: InChI=1S/C19H17F3N4OS.C11H14F2N2O/c20-14-3-6-17(23-11-14)26-18(19(21)22)16(12-24-26)13-1-4-15(5-2-13)25-7-9-28(27)10-8-25;12-11(13)3-1-2-8(6-11)9(16)15-10(7-14)4-5-10/h1-6,11-12,19H,7-10H2;8H,1-6H2,(H,15,16)
• InChIKey: HUCKKQVZQXTTTO-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 103.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.68
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-3,3-difluorocyclohexane-1-carboxamide;4-[4-[5-(difluoromethyl)-1-(5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide?

The IUPAC name of N-(1-cyanocyclopropyl)-3,3-difluorocyclohexane-1-carboxamide;4-[4-[5-(difluoromethyl)-1-(5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide (CID 144901345) is N-(1-cyanocyclopropyl)-3,3-difluorocyclohexane-1-carboxamide;4-[4-[5-(difluoromethyl)-1-(5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide.

What is the SMILES notation for N-(1-cyanocyclopropyl)-3,3-difluorocyclohexane-1-carboxamide;4-[4-[5-(difluoromethyl)-1-(5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide?

The canonical SMILES for N-(1-cyanocyclopropyl)-3,3-difluorocyclohexane-1-carboxamide;4-[4-[5-(difluoromethyl)-1-(5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide is N#CC1(NC(=O)C2CCCC(F)(F)C2)CC1.O=S1CCN(c2ccc(-c3cnn(-c4ccc(F)cn4)c3C(F)F)cc2)CC1.

What is the InChIKey of N-(1-cyanocyclopropyl)-3,3-difluorocyclohexane-1-carboxamide;4-[4-[5-(difluoromethyl)-1-(5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide?

The InChIKey is HUCKKQVZQXTTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4OS.C11H14F2N2O/c20-14-3-6-17(23-11-14)26-18(19(21)22)16(12-24-26)13-1-4-15(5-2-13)25-7-9-28(27)10-8-25;12-11(13)3-1-2-8(6-11)9(16)15-10(7-14)4-5-10/h1-6,11-12,19H,7-10H2;8H,1-6H2,(H,15,16).

What are the key properties of N-(1-cyanocyclopropyl)-3,3-difluorocyclohexane-1-carboxamide;4-[4-[5-(difluoromethyl)-1-(5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide?

N-(1-cyanocyclopropyl)-3,3-difluorocyclohexane-1-carboxamide;4-[4-[5-(difluoromethyl)-1-(5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide has a molecular weight of 634.68 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyanocyclopropyl)-3,3-difluorocyclohexane-1-carboxamide;4-[4-[5-(difluoromethyl)-1-(5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 144901345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).