1-[(3aR,6aS)-5-[[5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone

C22H23F2N9O — CID 168773393

IUPAC1-[(3aR,6aS)-5-[[5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
SMILESCC(=O)N1C[C@H]2CC(Nc3ncc4c(-c5ccc6nnn(CC(F)F)c6n5)c[nH]c4n3)C[C@H]2C1
InChIInChI=1S/C22H23F2N9O/c1-11(34)32-8-12-4-14(5-13(12)9-32)27-22-26-7-16-15(6-25-20(16)29-22)17-2-3-18-21(28-17)33(31-30-18)10-19(23)24/h2-3,6-7,12-14,19H,4-5,8-10H2,1H3,(H2,25,26,27,29)/t12-,13+,14?
InChIKeyHEDIXMFBCLZYQP-PBWFPOADSA-N
MW467.48 g/mol
LogP2.70
Rot. Bonds5

About 1-[(3aR,6aS)-5-[[5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone

1-[(3aR,6aS)-5-[[5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone (PubChem CID 168773393) has the molecular formula C22H23F2N9O and a molecular weight of 467.48 g/mol. Its IUPAC name is 1-[(3aR,6aS)-5-[[5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,6aS)-5-[[5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
PubChem CID168773393
Molecular FormulaC22H23F2N9O
Molecular Weight467.48 g/mol
Exact Mass467.20
IUPAC Name1-[(3aR,6aS)-5-[[5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
SMILESCC(=O)N1C[C@H]2CC(Nc3ncc4c(-c5ccc6nnn(CC(F)F)c6n5)c[nH]c4n3)C[C@H]2C1
InChIInChI=1S/C22H23F2N9O/c1-11(34)32-8-12-4-14(5-13(12)9-32)27-22-26-7-16-15(6-25-20(16)29-22)17-2-3-18-21(28-17)33(31-30-18)10-19(23)24/h2-3,6-7,12-14,19H,4-5,8-10H2,1H3,(H2,25,26,27,29)/t12-,13+,14?
InChIKeyHEDIXMFBCLZYQP-PBWFPOADSA-N
XLogP2.70
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(3aR,6aS)-5-[[5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-5-[[5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone?
The IUPAC name of 1-[(3aR,6aS)-5-[[5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone (CID 168773393) is 1-[(3aR,6aS)-5-[[5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[(3aR,6aS)-5-[[5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[(3aR,6aS)-5-[[5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone is CC(=O)N1C[C@H]2CC(Nc3ncc4c(-c5ccc6nnn(CC(F)F)c6n5)c[nH]c4n3)C[C@H]2C1.
What is the InChIKey of 1-[(3aR,6aS)-5-[[5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone?
The InChIKey is HEDIXMFBCLZYQP-PBWFPOADSA-N. The full InChI is InChI=1S/C22H23F2N9O/c1-11(34)32-8-12-4-14(5-13(12)9-32)27-22-26-7-16-15(6-25-20(16)29-22)17-2-3-18-21(28-17)33(31-30-18)10-19(23)24/h2-3,6-7,12-14,19H,4-5,8-10H2,1H3,(H2,25,26,27,29)/t12-,13+,14?.
What are the key properties of 1-[(3aR,6aS)-5-[[5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone?
1-[(3aR,6aS)-5-[[5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone has a molecular weight of 467.48 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-5-[[5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone is sourced from PubChem (CID 168773393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).