4-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one

C31H38F2N8O2 — CID 155190793

IUPAC4-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCCNc1cc(C2(Cc3nncn3C)COC2)cc(N2Cc3c(cc(CN4CCC(F)(F)[C@H](C)C4)nc3C3CC3)C2=O)n1
InChIInChI=1S/C31H38F2N8O2/c1-4-34-25-9-21(30(16-43-17-30)12-27-38-35-18-39(27)3)10-26(37-25)41-15-24-23(29(41)42)11-22(36-28(24)20-5-6-20)14-40-8-7-31(32,33)19(2)13-40/h9-11,18-20H,4-8,12-17H2,1-3H3,(H,34,37)/t19-/m1/s1
InChIKeyBBSAPCGGISPEPS-LJQANCHMSA-N
MW592.70 g/mol
LogP4.06
Rot. Bonds9

About 4-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one

4-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 155190793) has the molecular formula C31H38F2N8O2 and a molecular weight of 592.70 g/mol. Its IUPAC name is 4-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name4-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID155190793
Molecular FormulaC31H38F2N8O2
Molecular Weight592.70 g/mol
Exact Mass592.31
IUPAC Name4-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCCNc1cc(C2(Cc3nncn3C)COC2)cc(N2Cc3c(cc(CN4CCC(F)(F)[C@H](C)C4)nc3C3CC3)C2=O)n1
InChIInChI=1S/C31H38F2N8O2/c1-4-34-25-9-21(30(16-43-17-30)12-27-38-35-18-39(27)3)10-26(37-25)41-15-24-23(29(41)42)11-22(36-28(24)20-5-6-20)14-40-8-7-31(32,33)19(2)13-40/h9-11,18-20H,4-8,12-17H2,1-3H3,(H,34,37)/t19-/m1/s1
InChIKeyBBSAPCGGISPEPS-LJQANCHMSA-N
XLogP4.06
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.70
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 4-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one (CID 155190793) is 4-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 4-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 4-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one is CCNc1cc(C2(Cc3nncn3C)COC2)cc(N2Cc3c(cc(CN4CCC(F)(F)[C@H](C)C4)nc3C3CC3)C2=O)n1.
What is the InChIKey of 4-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is BBSAPCGGISPEPS-LJQANCHMSA-N. The full InChI is InChI=1S/C31H38F2N8O2/c1-4-34-25-9-21(30(16-43-17-30)12-27-38-35-18-39(27)3)10-26(37-25)41-15-24-23(29(41)42)11-22(36-28(24)20-5-6-20)14-40-8-7-31(32,33)19(2)13-40/h9-11,18-20H,4-8,12-17H2,1-3H3,(H,34,37)/t19-/m1/s1.
What are the key properties of 4-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
4-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 592.70 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 155190793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).