N-(2,2-difluoroethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide

C23H29F2N7O4 — CID 121409134

About N-(2,2-difluoroethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide

N-(2,2-difluoroethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 121409134) has the molecular formula C23H29F2N7O4 and a molecular weight of 505.53 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(2,2-difluoroethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
• PubChem CID: 121409134
• Molecular Formula: C23H29F2N7O4
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.22
• IUPAC Name: N-(2,2-difluoroethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
• SMILES: COC[C@@H](C)Oc1nc(C(=O)NCC(F)F)cc(N2CCC(c3[nH]nc4nccc(OC)c34)CC2)n1
• InChI: InChI=1S/C23H29F2N7O4/c1-13(12-34-2)36-23-28-15(22(33)27-11-17(24)25)10-18(29-23)32-8-5-14(6-9-32)20-19-16(35-3)4-7-26-21(19)31-30-20/h4,7,10,13-14,17H,5-6,8-9,11-12H2,1-3H3,(H,27,33)(H,26,30,31)/t13-/m1/s1
• InChIKey: IMBIHHSSUIAEPJ-CYBMUJFWSA-N
• XLogP: 2.55
• TPSA: 127.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

The IUPAC name of N-(2,2-difluoroethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (CID 121409134) is N-(2,2-difluoroethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.

What is the SMILES notation for N-(2,2-difluoroethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

The canonical SMILES for N-(2,2-difluoroethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is COC[C@@H](C)Oc1nc(C(=O)NCC(F)F)cc(N2CCC(c3[nH]nc4nccc(OC)c34)CC2)n1.

What is the InChIKey of N-(2,2-difluoroethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

The InChIKey is IMBIHHSSUIAEPJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H29F2N7O4/c1-13(12-34-2)36-23-28-15(22(33)27-11-17(24)25)10-18(29-23)32-8-5-14(6-9-32)20-19-16(35-3)4-7-26-21(19)31-30-20/h4,7,10,13-14,17H,5-6,8-9,11-12H2,1-3H3,(H,27,33)(H,26,30,31)/t13-/m1/s1.

What are the key properties of N-(2,2-difluoroethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

N-(2,2-difluoroethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 505.53 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluoroethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 121409134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).