tert-butyl N-tert-butyl-N-[[4-[[3-(1,1-difluoroethyl)-1-[(1-methoxycyclopropyl)methyl]-4-methylpyrazole-5-carbonyl]amino]-2-pyridinyl]sulfanyl]carbamate

C26H37F2N5O4S — CID 167239813

About tert-butyl N-tert-butyl-N-[[4-[[3-(1,1-difluoroethyl)-1-[(1-methoxycyclopropyl)methyl]-4-methylpyrazole-5-carbonyl]amino]-2-pyridinyl]sulfanyl]carbamate

tert-butyl N-tert-butyl-N-[[4-[[3-(1,1-difluoroethyl)-1-[(1-methoxycyclopropyl)methyl]-4-methylpyrazole-5-carbonyl]amino]-2-pyridinyl]sulfanyl]carbamate (PubChem CID 167239813) has the molecular formula C26H37F2N5O4S and a molecular weight of 553.68 g/mol. Its IUPAC name is tert-butyl N-tert-butyl-N-[[4-[[3-(1,1-difluoroethyl)-1-[(1-methoxycyclopropyl)methyl]-4-methylpyrazole-5-carbonyl]amino]-2-pyridinyl]sulfanyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-tert-butyl-N-[[4-[[3-(1,1-difluoroethyl)-1-[(1-methoxycyclopropyl)methyl]-4-methylpyrazole-5-carbonyl]amino]-2-pyridinyl]sulfanyl]carbamate
• PubChem CID: 167239813
• Molecular Formula: C26H37F2N5O4S
• Molecular Weight: 553.68 g/mol
• Exact Mass: 553.25
• IUPAC Name: tert-butyl N-tert-butyl-N-[[4-[[3-(1,1-difluoroethyl)-1-[(1-methoxycyclopropyl)methyl]-4-methylpyrazole-5-carbonyl]amino]-2-pyridinyl]sulfanyl]carbamate
• SMILES: COC1(Cn2nc(C(C)(F)F)c(C)c2C(=O)Nc2ccnc(SN(C(=O)OC(C)(C)C)C(C)(C)C)c2)CC1
• InChI: InChI=1S/C26H37F2N5O4S/c1-16-19(32(15-26(36-9)11-12-26)31-20(16)25(8,27)28)21(34)30-17-10-13-29-18(14-17)38-33(23(2,3)4)22(35)37-24(5,6)7/h10,13-14H,11-12,15H2,1-9H3,(H,29,30,34)
• InChIKey: VKIFIXSHVAADIB-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.68
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-tert-butyl-N-[[4-[[3-(1,1-difluoroethyl)-1-[(1-methoxycyclopropyl)methyl]-4-methylpyrazole-5-carbonyl]amino]-2-pyridinyl]sulfanyl]carbamate?

The IUPAC name of tert-butyl N-tert-butyl-N-[[4-[[3-(1,1-difluoroethyl)-1-[(1-methoxycyclopropyl)methyl]-4-methylpyrazole-5-carbonyl]amino]-2-pyridinyl]sulfanyl]carbamate (CID 167239813) is tert-butyl N-tert-butyl-N-[[4-[[3-(1,1-difluoroethyl)-1-[(1-methoxycyclopropyl)methyl]-4-methylpyrazole-5-carbonyl]amino]-2-pyridinyl]sulfanyl]carbamate.

What is the SMILES notation for tert-butyl N-tert-butyl-N-[[4-[[3-(1,1-difluoroethyl)-1-[(1-methoxycyclopropyl)methyl]-4-methylpyrazole-5-carbonyl]amino]-2-pyridinyl]sulfanyl]carbamate?

The canonical SMILES for tert-butyl N-tert-butyl-N-[[4-[[3-(1,1-difluoroethyl)-1-[(1-methoxycyclopropyl)methyl]-4-methylpyrazole-5-carbonyl]amino]-2-pyridinyl]sulfanyl]carbamate is COC1(Cn2nc(C(C)(F)F)c(C)c2C(=O)Nc2ccnc(SN(C(=O)OC(C)(C)C)C(C)(C)C)c2)CC1.

What is the InChIKey of tert-butyl N-tert-butyl-N-[[4-[[3-(1,1-difluoroethyl)-1-[(1-methoxycyclopropyl)methyl]-4-methylpyrazole-5-carbonyl]amino]-2-pyridinyl]sulfanyl]carbamate?

The InChIKey is VKIFIXSHVAADIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F2N5O4S/c1-16-19(32(15-26(36-9)11-12-26)31-20(16)25(8,27)28)21(34)30-17-10-13-29-18(14-17)38-33(23(2,3)4)22(35)37-24(5,6)7/h10,13-14H,11-12,15H2,1-9H3,(H,29,30,34).

What are the key properties of tert-butyl N-tert-butyl-N-[[4-[[3-(1,1-difluoroethyl)-1-[(1-methoxycyclopropyl)methyl]-4-methylpyrazole-5-carbonyl]amino]-2-pyridinyl]sulfanyl]carbamate?

tert-butyl N-tert-butyl-N-[[4-[[3-(1,1-difluoroethyl)-1-[(1-methoxycyclopropyl)methyl]-4-methylpyrazole-5-carbonyl]amino]-2-pyridinyl]sulfanyl]carbamate has a molecular weight of 553.68 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-tert-butyl-N-[[4-[[3-(1,1-difluoroethyl)-1-[(1-methoxycyclopropyl)methyl]-4-methylpyrazole-5-carbonyl]amino]-2-pyridinyl]sulfanyl]carbamate is sourced from PubChem (CID 167239813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).