4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[[4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]pyridine-2-carboxamide

C37H34ClF3N10O4 — CID 163959325

About 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[[4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]pyridine-2-carboxamide

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[[4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]pyridine-2-carboxamide (PubChem CID 163959325) has the molecular formula C37H34ClF3N10O4 and a molecular weight of 775.19 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[[4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[[4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]pyridine-2-carboxamide
• PubChem CID: 163959325
• Molecular Formula: C37H34ClF3N10O4
• Molecular Weight: 775.19 g/mol
• Exact Mass: 774.24
• IUPAC Name: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[[4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]pyridine-2-carboxamide
• SMILES: CC1CCN(C(=O)CC#N)CC1N(C)c1nc(CNC(=O)c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccn2)nc2[nH]ccc12
• InChI: InChI=1S/C37H34ClF3N10O4/c1-21-12-16-51(32(52)9-13-42)20-30(21)50(2)34-26-11-15-44-33(26)48-31(49-34)19-45-35(53)29-18-25(10-14-43-29)55-24-6-3-22(4-7-24)46-36(54)47-23-5-8-28(38)27(17-23)37(39,40)41/h3-8,10-11,14-15,17-18,21,30H,9,12,16,19-20H2,1-2H3,(H,45,53)(H,44,48,49)(H2,46,47,54)
• InChIKey: SGDMSSQDEQSIJP-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 181.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.19
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[[4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]pyridine-2-carboxamide?

The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[[4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]pyridine-2-carboxamide (CID 163959325) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[[4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]pyridine-2-carboxamide.

What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[[4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]pyridine-2-carboxamide?

The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[[4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]pyridine-2-carboxamide is CC1CCN(C(=O)CC#N)CC1N(C)c1nc(CNC(=O)c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccn2)nc2[nH]ccc12.

What is the InChIKey of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[[4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]pyridine-2-carboxamide?

The InChIKey is SGDMSSQDEQSIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34ClF3N10O4/c1-21-12-16-51(32(52)9-13-42)20-30(21)50(2)34-26-11-15-44-33(26)48-31(49-34)19-45-35(53)29-18-25(10-14-43-29)55-24-6-3-22(4-7-24)46-36(54)47-23-5-8-28(38)27(17-23)37(39,40)41/h3-8,10-11,14-15,17-18,21,30H,9,12,16,19-20H2,1-2H3,(H,45,53)(H,44,48,49)(H2,46,47,54).

What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[[4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]pyridine-2-carboxamide?

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[[4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]pyridine-2-carboxamide has a molecular weight of 775.19 g/mol, XLogP of 6.98, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[[4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 163959325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).