(3,3-difluoropyrrolidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone

C25H31F2N7O4 — CID 121409573

IUPAC(3,3-difluoropyrrolidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone
SMILESCOC[C@@H](C)Oc1nc(C(=O)N2CCC(F)(F)C2)cc(N2CCC(c3[nH]nc4nccc(OC)c34)CC2)n1
InChIInChI=1S/C25H31F2N7O4/c1-15(13-36-2)38-24-29-17(23(35)34-11-7-25(26,27)14-34)12-19(30-24)33-9-5-16(6-10-33)21-20-18(37-3)4-8-28-22(20)32-31-21/h4,8,12,15-16H,5-7,9-11,13-14H2,1-3H3,(H,28,31,32)/t15-/m1/s1
InChIKeyIQCBRVQBEGQAIH-OAHLLOKOSA-N
MW531.56 g/mol
LogP3.04
Rot. Bonds8

About (3,3-difluoropyrrolidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone

(3,3-difluoropyrrolidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone (PubChem CID 121409573) has the molecular formula C25H31F2N7O4 and a molecular weight of 531.56 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone
PubChem CID121409573
Molecular FormulaC25H31F2N7O4
Molecular Weight531.56 g/mol
Exact Mass531.24
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone
SMILESCOC[C@@H](C)Oc1nc(C(=O)N2CCC(F)(F)C2)cc(N2CCC(c3[nH]nc4nccc(OC)c34)CC2)n1
InChIInChI=1S/C25H31F2N7O4/c1-15(13-36-2)38-24-29-17(23(35)34-11-7-25(26,27)14-34)12-19(30-24)33-9-5-16(6-10-33)21-20-18(37-3)4-8-28-22(20)32-31-21/h4,8,12,15-16H,5-7,9-11,13-14H2,1-3H3,(H,28,31,32)/t15-/m1/s1
InChIKeyIQCBRVQBEGQAIH-OAHLLOKOSA-N
XLogP3.04
TPSA118.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.56
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3,3-difluoropyrrolidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US9593097, Example 509
CID 121408977
US9593097, Example 360
CID 121409029
US9593097, Example 462
CID 121409134
US9593097, Example 430
CID 121409137
US9593097, Example 363
CID 121409171
US9593097, Example 371
CID 121409190
US9593097, Example 422
CID 121409451
US9593097, Example 364
CID 121409466
US9593097, Example 429
CID 121409849
US9593097, Example 366
CID 121430136
Alk-IN-5
CID 138454785
[6-[1-(5-fluoro-2-pyridinyl)ethoxy]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone
CID 155538581

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone (CID 121409573) is (3,3-difluoropyrrolidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone is COC[C@@H](C)Oc1nc(C(=O)N2CCC(F)(F)C2)cc(N2CCC(c3[nH]nc4nccc(OC)c34)CC2)n1.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone?
The InChIKey is IQCBRVQBEGQAIH-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H31F2N7O4/c1-15(13-36-2)38-24-29-17(23(35)34-11-7-25(26,27)14-34)12-19(30-24)33-9-5-16(6-10-33)21-20-18(37-3)4-8-28-22(20)32-31-21/h4,8,12,15-16H,5-7,9-11,13-14H2,1-3H3,(H,28,31,32)/t15-/m1/s1.
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone?
(3,3-difluoropyrrolidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone has a molecular weight of 531.56 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropyrrolidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone is sourced from PubChem (CID 121409573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).