(1R,4R)-5-[2-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane

C34H38F2N10O2 — CID 163273431

IUPAC(1R,4R)-5-[2-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCOc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4CCC(N5CCC(F)(F)C5)CC4)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)c(C)n1
InChIInChI=1S/C34H38F2N10O2/c1-20-24-16-38-46(27(24)13-26(39-20)25-15-37-8-4-29(25)47-3)30-14-28-31(32(40-30)45-17-23-12-22(45)18-48-23)41-33(42(28)2)43-9-5-21(6-10-43)44-11-7-34(35,36)19-44/h4,8,13-16,21-23H,5-7,9-12,17-19H2,1-3H3/t22-,23-/m1/s1
InChIKeyBCOTWFAFAZBUHC-DHIUTWEWSA-N
MW656.74 g/mol
LogP4.37
Rot. Bonds6

About (1R,4R)-5-[2-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane

(1R,4R)-5-[2-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 163273431) has the molecular formula C34H38F2N10O2 and a molecular weight of 656.74 g/mol. Its IUPAC name is (1R,4R)-5-[2-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4R)-5-[2-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID163273431
Molecular FormulaC34H38F2N10O2
Molecular Weight656.74 g/mol
Exact Mass656.31
IUPAC Name(1R,4R)-5-[2-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCOc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4CCC(N5CCC(F)(F)C5)CC4)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)c(C)n1
InChIInChI=1S/C34H38F2N10O2/c1-20-24-16-38-46(27(24)13-26(39-20)25-15-37-8-4-29(25)47-3)30-14-28-31(32(40-30)45-17-23-12-22(45)18-48-23)41-33(42(28)2)43-9-5-21(6-10-43)44-11-7-34(35,36)19-44/h4,8,13-16,21-23H,5-7,9-12,17-19H2,1-3H3/t22-,23-/m1/s1
InChIKeyBCOTWFAFAZBUHC-DHIUTWEWSA-N
XLogP4.37
TPSA102.49 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.74
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (1R,4R)-5-[2-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane with MolForge

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Related Compounds

WO2022090481, Example I-022
CID 163273430
US9725449, Example 343
CID 122694945
WO2022090481, Example I-030
CID 164514170
(1R,4R)-5-[2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 164514234
4-(difluoromethoxy)-2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridine
CID 118869481
7-[5-[(6-Ethyl-8-morpholin-4-yl-1,5-naphthyridin-3-yl)oxymethyl]-3-pyridinyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 156304073
WO2022090481, Example I-050
CID 163273342
WO2022090481, Example I-153
CID 163273372
WO2022090481, Example I-176
CID 163273488
WO2022090481, Example I-215
CID 163273785
WO2022090481, Example I-040
CID 164514175
WO2022090481, Example I-139
CID 164514218

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-5-[2-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4R)-5-[2-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 163273431) is (1R,4R)-5-[2-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4R)-5-[2-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4R)-5-[2-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is COc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4CCC(N5CCC(F)(F)C5)CC4)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)c(C)n1.
What is the InChIKey of (1R,4R)-5-[2-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is BCOTWFAFAZBUHC-DHIUTWEWSA-N. The full InChI is InChI=1S/C34H38F2N10O2/c1-20-24-16-38-46(27(24)13-26(39-20)25-15-37-8-4-29(25)47-3)30-14-28-31(32(40-30)45-17-23-12-22(45)18-48-23)41-33(42(28)2)43-9-5-21(6-10-43)44-11-7-34(35,36)19-44/h4,8,13-16,21-23H,5-7,9-12,17-19H2,1-3H3/t22-,23-/m1/s1.
What are the key properties of (1R,4R)-5-[2-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
(1R,4R)-5-[2-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 656.74 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-5-[2-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 163273431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).