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]carbamate

C32H40F2N10O4S — CID 167425887

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]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]carbamate (PubChem CID 167425887) has the molecular formula C32H40F2N10O4S and a molecular weight of 698.80 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]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]carbamate
• PubChem CID: 167425887
• Molecular Formula: C32H40F2N10O4S
• Molecular Weight: 698.80 g/mol
• Exact Mass: 698.29
• 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]carbamate
• SMILES: COC(=O)N(C1CCC(CNc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2ccn(C(F)F)n2)CC1)C(C)(C)C
• InChI: InChI=1S/C32H40F2N10O4S/c1-32(2,3)44(31(45)48-4)22-7-5-20(6-8-22)16-36-26-15-28(37-18-24(26)25-12-14-42(41-25)30(33)34)39-27-11-13-35-29(40-27)21-17-38-43(19-21)49(46,47)23-9-10-23/h11-15,17-20,22-23,30H,5-10,16H2,1-4H3,(H2,35,36,37,39,40)
• InChIKey: LHELLBJDJJZZFX-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 162.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.80
LogP ≤ 5	5.92
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]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]carbamate (CID 167425887) 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]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]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]carbamate is COC(=O)N(C1CCC(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]carbamate?

The InChIKey is LHELLBJDJJZZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2N10O4S/c1-32(2,3)44(31(45)48-4)22-7-5-20(6-8-22)16-36-26-15-28(37-18-24(26)25-12-14-42(41-25)30(33)34)39-27-11-13-35-29(40-27)21-17-38-43(19-21)49(46,47)23-9-10-23/h11-15,17-20,22-23,30H,5-10,16H2,1-4H3,(H2,35,36,37,39,40).

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]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]carbamate has a molecular weight of 698.80 g/mol, XLogP of 5.92, 11 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]carbamate is sourced from PubChem (CID 167425887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).