methyl N-tert-butyl-N-[[4-[[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclohexyl]methyl]carbamate

C33H42F2N10O4S — CID 167425759

About methyl N-tert-butyl-N-[[4-[[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclohexyl]methyl]carbamate

methyl N-tert-butyl-N-[[4-[[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclohexyl]methyl]carbamate (PubChem CID 167425759) has the molecular formula C33H42F2N10O4S and a molecular weight of 712.83 g/mol. Its IUPAC name is methyl N-tert-butyl-N-[[4-[[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclohexyl]methyl]carbamate.

Molecular Properties

• Compound Name: methyl N-tert-butyl-N-[[4-[[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclohexyl]methyl]carbamate
• PubChem CID: 167425759
• Molecular Formula: C33H42F2N10O4S
• Molecular Weight: 712.83 g/mol
• Exact Mass: 712.31
• IUPAC Name: methyl N-tert-butyl-N-[[4-[[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclohexyl]methyl]carbamate
• SMILES: COC(=O)N(CC1CCC(CNc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2ccn(C(F)F)n2)CC1)C(C)(C)C
• InChI: InChI=1S/C33H42F2N10O4S/c1-33(2,3)43(32(46)49-4)19-22-7-5-21(6-8-22)16-37-27-15-29(38-18-25(27)26-12-14-44(42-26)31(34)35)40-28-11-13-36-30(41-28)23-17-39-45(20-23)50(47,48)24-9-10-24/h11-15,17-18,20-22,24,31H,5-10,16,19H2,1-4H3,(H2,36,37,38,40,41)
• InChIKey: DOVVJASIXFVHIV-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 162.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	712.83
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl N-tert-butyl-N-[[4-[[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclohexyl]methyl]carbamate?

The IUPAC name of methyl N-tert-butyl-N-[[4-[[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclohexyl]methyl]carbamate (CID 167425759) is methyl N-tert-butyl-N-[[4-[[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclohexyl]methyl]carbamate.

What is the SMILES notation for methyl N-tert-butyl-N-[[4-[[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclohexyl]methyl]carbamate?

The canonical SMILES for methyl N-tert-butyl-N-[[4-[[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclohexyl]methyl]carbamate is COC(=O)N(CC1CCC(CNc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2ccn(C(F)F)n2)CC1)C(C)(C)C.

What is the InChIKey of methyl N-tert-butyl-N-[[4-[[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclohexyl]methyl]carbamate?

The InChIKey is DOVVJASIXFVHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F2N10O4S/c1-33(2,3)43(32(46)49-4)19-22-7-5-21(6-8-22)16-37-27-15-29(38-18-25(27)26-12-14-44(42-26)31(34)35)40-28-11-13-36-30(41-28)23-17-39-45(20-23)50(47,48)24-9-10-24/h11-15,17-18,20-22,24,31H,5-10,16,19H2,1-4H3,(H2,36,37,38,40,41).

What are the key properties of methyl N-tert-butyl-N-[[4-[[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclohexyl]methyl]carbamate?

methyl N-tert-butyl-N-[[4-[[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclohexyl]methyl]carbamate has a molecular weight of 712.83 g/mol, XLogP of 6.16, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-tert-butyl-N-[[4-[[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 167425759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).