N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]cyclopropanecarboxamide

C37H45F3N8O — CID 118642732

About N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]cyclopropanecarboxamide

N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]cyclopropanecarboxamide (PubChem CID 118642732) has the molecular formula C37H45F3N8O and a molecular weight of 674.82 g/mol. Its IUPAC name is N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]cyclopropanecarboxamide
• PubChem CID: 118642732
• Molecular Formula: C37H45F3N8O
• Molecular Weight: 674.82 g/mol
• Exact Mass: 674.37
• IUPAC Name: N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]cyclopropanecarboxamide
• SMILES: Cc1cc(CN(Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)c2ncc(NC(=O)C3CC3)cn2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C37H45F3N8O/c1-22-12-26(14-29(13-22)37(38,39)40)20-47(35-41-16-30(17-42-35)43-34(49)27-10-11-27)21-28-15-31-23(2)45-48(36(3,4)5)33(31)44-32(28)46(18-24-6-7-24)19-25-8-9-25/h12-17,24-25,27H,6-11,18-21H2,1-5H3,(H,43,49)
• InChIKey: LCLPQYBTSVDQFL-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.82
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]cyclopropanecarboxamide?

The IUPAC name of N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]cyclopropanecarboxamide (CID 118642732) is N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]cyclopropanecarboxamide is Cc1cc(CN(Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)c2ncc(NC(=O)C3CC3)cn2)cc(C(F)(F)F)c1.

What is the InChIKey of N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]cyclopropanecarboxamide?

The InChIKey is LCLPQYBTSVDQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45F3N8O/c1-22-12-26(14-29(13-22)37(38,39)40)20-47(35-41-16-30(17-42-35)43-34(49)27-10-11-27)21-28-15-31-23(2)45-48(36(3,4)5)33(31)44-32(28)46(18-24-6-7-24)19-25-8-9-25/h12-17,24-25,27H,6-11,18-21H2,1-5H3,(H,43,49).

What are the key properties of N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]cyclopropanecarboxamide?

N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]cyclopropanecarboxamide has a molecular weight of 674.82 g/mol, XLogP of 7.79, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 118642732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).