N-(2,2-difluoroethyl)-6-[2-[[4-(trifluoromethoxy)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridine-3-carboxamide

C23H22F5N7O2 — CID 168773207

About N-(2,2-difluoroethyl)-6-[2-[[4-(trifluoromethoxy)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridine-3-carboxamide

N-(2,2-difluoroethyl)-6-[2-[[4-(trifluoromethoxy)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 168773207) has the molecular formula C23H22F5N7O2 and a molecular weight of 523.47 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-6-[2-[[4-(trifluoromethoxy)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2,2-difluoroethyl)-6-[2-[[4-(trifluoromethoxy)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridine-3-carboxamide
• PubChem CID: 168773207
• Molecular Formula: C23H22F5N7O2
• Molecular Weight: 523.47 g/mol
• Exact Mass: 523.18
• IUPAC Name: N-(2,2-difluoroethyl)-6-[2-[[4-(trifluoromethoxy)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridine-3-carboxamide
• SMILES: O=C(NCC(F)F)c1cnc2ccc(-c3c[nH]c4nc(NC5CCC(OC(F)(F)F)CC5)ncc34)cn12
• InChI: InChI=1S/C23H22F5N7O2/c24-18(25)10-31-21(36)17-9-29-19-6-1-12(11-35(17)19)15-7-30-20-16(15)8-32-22(34-20)33-13-2-4-14(5-3-13)37-23(26,27)28/h1,6-9,11,13-14,18H,2-5,10H2,(H,31,36)(H2,30,32,33,34)
• InChIKey: DBDUZTOGDBJGSR-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 109.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.47
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-6-[2-[[4-(trifluoromethoxy)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridine-3-carboxamide?

The IUPAC name of N-(2,2-difluoroethyl)-6-[2-[[4-(trifluoromethoxy)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridine-3-carboxamide (CID 168773207) is N-(2,2-difluoroethyl)-6-[2-[[4-(trifluoromethoxy)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridine-3-carboxamide.

What is the SMILES notation for N-(2,2-difluoroethyl)-6-[2-[[4-(trifluoromethoxy)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridine-3-carboxamide?

The canonical SMILES for N-(2,2-difluoroethyl)-6-[2-[[4-(trifluoromethoxy)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridine-3-carboxamide is O=C(NCC(F)F)c1cnc2ccc(-c3c[nH]c4nc(NC5CCC(OC(F)(F)F)CC5)ncc34)cn12.

What is the InChIKey of N-(2,2-difluoroethyl)-6-[2-[[4-(trifluoromethoxy)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridine-3-carboxamide?

The InChIKey is DBDUZTOGDBJGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F5N7O2/c24-18(25)10-31-21(36)17-9-29-19-6-1-12(11-35(17)19)15-7-30-20-16(15)8-32-22(34-20)33-13-2-4-14(5-3-13)37-23(26,27)28/h1,6-9,11,13-14,18H,2-5,10H2,(H,31,36)(H2,30,32,33,34).

What are the key properties of N-(2,2-difluoroethyl)-6-[2-[[4-(trifluoromethoxy)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridine-3-carboxamide?

N-(2,2-difluoroethyl)-6-[2-[[4-(trifluoromethoxy)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 523.47 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluoroethyl)-6-[2-[[4-(trifluoromethoxy)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 168773207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).