N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-6-methoxy-3-pyridinyl]-4-(2,2-difluoroethoxy)-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide

C30H29F4N7O7 — CID 177031629

About N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-6-methoxy-3-pyridinyl]-4-(2,2-difluoroethoxy)-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide

N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-6-methoxy-3-pyridinyl]-4-(2,2-difluoroethoxy)-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide (PubChem CID 177031629) has the molecular formula C30H29F4N7O7 and a molecular weight of 675.60 g/mol. Its IUPAC name is N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-6-methoxy-3-pyridinyl]-4-(2,2-difluoroethoxy)-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-6-methoxy-3-pyridinyl]-4-(2,2-difluoroethoxy)-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide
• PubChem CID: 177031629
• Molecular Formula: C30H29F4N7O7
• Molecular Weight: 675.60 g/mol
• Exact Mass: 675.21
• IUPAC Name: N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-6-methoxy-3-pyridinyl]-4-(2,2-difluoroethoxy)-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide
• SMILES: COc1cc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)c(NC(=O)c2c(NC34CC(N5CCOCC5)(C3)C4)ncnc2OCC(F)F)cn1
• InChI: InChI=1S/C30H29F4N7O7/c1-44-22-9-17(25(42)38-16-2-3-19-20(8-16)48-30(33,34)47-19)18(10-35-22)39-26(43)23-24(36-15-37-27(23)46-11-21(31)32)40-28-12-29(13-28,14-28)41-4-6-45-7-5-41/h2-3,8-10,15,21H,4-7,11-14H2,1H3,(H,38,42)(H,39,43)(H,36,37,40)
• InChIKey: BSDIFWTUGCZMGA-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 158.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.60
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-6-methoxy-3-pyridinyl]-4-(2,2-difluoroethoxy)-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide?

The IUPAC name of N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-6-methoxy-3-pyridinyl]-4-(2,2-difluoroethoxy)-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide (CID 177031629) is N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-6-methoxy-3-pyridinyl]-4-(2,2-difluoroethoxy)-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-6-methoxy-3-pyridinyl]-4-(2,2-difluoroethoxy)-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide?

The canonical SMILES for N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-6-methoxy-3-pyridinyl]-4-(2,2-difluoroethoxy)-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide is COc1cc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)c(NC(=O)c2c(NC34CC(N5CCOCC5)(C3)C4)ncnc2OCC(F)F)cn1.

What is the InChIKey of N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-6-methoxy-3-pyridinyl]-4-(2,2-difluoroethoxy)-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide?

The InChIKey is BSDIFWTUGCZMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4N7O7/c1-44-22-9-17(25(42)38-16-2-3-19-20(8-16)48-30(33,34)47-19)18(10-35-22)39-26(43)23-24(36-15-37-27(23)46-11-21(31)32)40-28-12-29(13-28,14-28)41-4-6-45-7-5-41/h2-3,8-10,15,21H,4-7,11-14H2,1H3,(H,38,42)(H,39,43)(H,36,37,40).

What are the key properties of N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-6-methoxy-3-pyridinyl]-4-(2,2-difluoroethoxy)-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide?

N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-6-methoxy-3-pyridinyl]-4-(2,2-difluoroethoxy)-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide has a molecular weight of 675.60 g/mol, XLogP of 3.77, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-6-methoxy-3-pyridinyl]-4-(2,2-difluoroethoxy)-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 177031629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).