N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide

C33H34F3N9O — CID 11855401

About N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide

N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 11855401) has the molecular formula C33H34F3N9O and a molecular weight of 629.69 g/mol. Its IUPAC name is N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide
• PubChem CID: 11855401
• Molecular Formula: C33H34F3N9O
• Molecular Weight: 629.69 g/mol
• Exact Mass: 629.28
• IUPAC Name: N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2cc(N3CCC(N4CCCC4)CC3)cc(C(F)(F)F)c2)cc1Nc1nccn1-c1ncnc2[nH]ccc12
• InChI: InChI=1S/C33H34F3N9O/c1-21-4-5-24(19-28(21)42-32-38-10-15-45(32)30-27-6-9-37-29(27)39-20-40-30)41-31(46)22-16-23(33(34,35)36)18-26(17-22)44-13-7-25(8-14-44)43-11-2-3-12-43/h4-6,9-10,15-20,25H,2-3,7-8,11-14H2,1H3,(H,38,42)(H,41,46)(H,37,39,40)
• InChIKey: KVJBDHVAORSYKP-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 107.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.69
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide (CID 11855401) is N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(N3CCC(N4CCCC4)CC3)cc(C(F)(F)F)c2)cc1Nc1nccn1-c1ncnc2[nH]ccc12.

What is the InChIKey of N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide?

The InChIKey is KVJBDHVAORSYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N9O/c1-21-4-5-24(19-28(21)42-32-38-10-15-45(32)30-27-6-9-37-29(27)39-20-40-30)41-31(46)22-16-23(33(34,35)36)18-26(17-22)44-13-7-25(8-14-44)43-11-2-3-12-43/h4-6,9-10,15-20,25H,2-3,7-8,11-14H2,1H3,(H,38,42)(H,41,46)(H,37,39,40).

What are the key properties of N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide?

N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 629.69 g/mol, XLogP of 6.53, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 11855401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).