2-(1,1-difluoroethyl)-N-[4-[(3R)-3-hydroxy-4-[[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]butyl]-3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]pyridine-4-carboxamide

C51H55F5N12O6 — CID 130425577

About 2-(1,1-difluoroethyl)-N-[4-[(3R)-3-hydroxy-4-[[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]butyl]-3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]pyridine-4-carboxamide

2-(1,1-difluoroethyl)-N-[4-[(3R)-3-hydroxy-4-[[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]butyl]-3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]pyridine-4-carboxamide (PubChem CID 130425577) has the molecular formula C51H55F5N12O6 and a molecular weight of 1027.07 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[4-[(3R)-3-hydroxy-4-[[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]butyl]-3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(1,1-difluoroethyl)-N-[4-[(3R)-3-hydroxy-4-[[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]butyl]-3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]pyridine-4-carboxamide
• PubChem CID: 130425577
• Molecular Formula: C51H55F5N12O6
• Molecular Weight: 1027.07 g/mol
• Exact Mass: 1026.43
• IUPAC Name: 2-(1,1-difluoroethyl)-N-[4-[(3R)-3-hydroxy-4-[[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]butyl]-3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]pyridine-4-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(NC[C@H](O)CCc2ccc(NC(=O)c3ccnc(C(C)(F)F)c3)cc2-c2cc(NC[C@@H](C)O)nc(N3CCOCC3)n2)nc(N2CCOCC2)n1
• InChI: InChI=1S/C51H55F5N12O6/c1-30-4-7-35(61-47(72)34-11-13-58-43(23-34)51(54,55)56)24-38(30)40-26-45(66-48(63-40)67-14-18-73-19-15-67)60-29-37(70)9-6-32-5-8-36(62-46(71)33-10-12-57-42(22-33)50(3,52)53)25-39(32)41-27-44(59-28-31(2)69)65-49(64-41)68-16-20-74-21-17-68/h4-5,7-8,10-13,22-27,31,37,69-70H,6,9,14-21,28-29H2,1-3H3,(H,61,72)(H,62,71)(H,59,64,65)(H,60,63,66)/t31-,37-/m1/s1
• InChIKey: CGENULOVCLXEEL-PRDAIKMNSA-N
• XLogP: 7.21
• TPSA: 225.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1027.07
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-N-[4-[(3R)-3-hydroxy-4-[[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]butyl]-3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]pyridine-4-carboxamide?

The IUPAC name of 2-(1,1-difluoroethyl)-N-[4-[(3R)-3-hydroxy-4-[[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]butyl]-3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]pyridine-4-carboxamide (CID 130425577) is 2-(1,1-difluoroethyl)-N-[4-[(3R)-3-hydroxy-4-[[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]butyl]-3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-(1,1-difluoroethyl)-N-[4-[(3R)-3-hydroxy-4-[[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]butyl]-3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]pyridine-4-carboxamide?

The canonical SMILES for 2-(1,1-difluoroethyl)-N-[4-[(3R)-3-hydroxy-4-[[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]butyl]-3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(NC[C@H](O)CCc2ccc(NC(=O)c3ccnc(C(C)(F)F)c3)cc2-c2cc(NC[C@@H](C)O)nc(N3CCOCC3)n2)nc(N2CCOCC2)n1.

What is the InChIKey of 2-(1,1-difluoroethyl)-N-[4-[(3R)-3-hydroxy-4-[[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]butyl]-3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]pyridine-4-carboxamide?

The InChIKey is CGENULOVCLXEEL-PRDAIKMNSA-N. The full InChI is InChI=1S/C51H55F5N12O6/c1-30-4-7-35(61-47(72)34-11-13-58-43(23-34)51(54,55)56)24-38(30)40-26-45(66-48(63-40)67-14-18-73-19-15-67)60-29-37(70)9-6-32-5-8-36(62-46(71)33-10-12-57-42(22-33)50(3,52)53)25-39(32)41-27-44(59-28-31(2)69)65-49(64-41)68-16-20-74-21-17-68/h4-5,7-8,10-13,22-27,31,37,69-70H,6,9,14-21,28-29H2,1-3H3,(H,61,72)(H,62,71)(H,59,64,65)(H,60,63,66)/t31-,37-/m1/s1.

What are the key properties of 2-(1,1-difluoroethyl)-N-[4-[(3R)-3-hydroxy-4-[[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]butyl]-3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]pyridine-4-carboxamide?

2-(1,1-difluoroethyl)-N-[4-[(3R)-3-hydroxy-4-[[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]butyl]-3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]pyridine-4-carboxamide has a molecular weight of 1027.07 g/mol, XLogP of 7.21, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1-difluoroethyl)-N-[4-[(3R)-3-hydroxy-4-[[6-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]butyl]-3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 130425577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).