(2-fluorophenyl)methyl (3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate

C21H22FN5O2 — CID 56967757

IUPAC(2-fluorophenyl)methyl (3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate
SMILESO=C(OCc1ccccc1F)N1CCC[C@@H]2[C@H]1CCN2c1ncnc2[nH]ccc12
InChIInChI=1S/C21H22FN5O2/c22-16-5-2-1-4-14(16)12-29-21(28)27-10-3-6-17-18(27)8-11-26(17)20-15-7-9-23-19(15)24-13-25-20/h1-2,4-5,7,9,13,17-18H,3,6,8,10-12H2,(H,23,24,25)/t17-,18-/m1/s1
InChIKeyMBESLYYYUFBZCP-QZTJIDSGSA-N
MW395.44 g/mol
LogP3.48
Rot. Bonds3

About (2-fluorophenyl)methyl (3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate

(2-fluorophenyl)methyl (3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate (PubChem CID 56967757) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is (2-fluorophenyl)methyl (3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl (3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate
PubChem CID56967757
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name(2-fluorophenyl)methyl (3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate
SMILESO=C(OCc1ccccc1F)N1CCC[C@@H]2[C@H]1CCN2c1ncnc2[nH]ccc12
InChIInChI=1S/C21H22FN5O2/c22-16-5-2-1-4-14(16)12-29-21(28)27-10-3-6-17-18(27)8-11-26(17)20-15-7-9-23-19(15)24-13-25-20/h1-2,4-5,7,9,13,17-18H,3,6,8,10-12H2,(H,23,24,25)/t17-,18-/m1/s1
InChIKeyMBESLYYYUFBZCP-QZTJIDSGSA-N
XLogP3.48
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2-fluorophenyl)methyl (3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl (3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate?
The IUPAC name of (2-fluorophenyl)methyl (3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate (CID 56967757) is (2-fluorophenyl)methyl (3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate.
What is the SMILES notation for (2-fluorophenyl)methyl (3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate?
The canonical SMILES for (2-fluorophenyl)methyl (3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate is O=C(OCc1ccccc1F)N1CCC[C@@H]2[C@H]1CCN2c1ncnc2[nH]ccc12.
What is the InChIKey of (2-fluorophenyl)methyl (3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate?
The InChIKey is MBESLYYYUFBZCP-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H22FN5O2/c22-16-5-2-1-4-14(16)12-29-21(28)27-10-3-6-17-18(27)8-11-26(17)20-15-7-9-23-19(15)24-13-25-20/h1-2,4-5,7,9,13,17-18H,3,6,8,10-12H2,(H,23,24,25)/t17-,18-/m1/s1.
What are the key properties of (2-fluorophenyl)methyl (3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate?
(2-fluorophenyl)methyl (3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate has a molecular weight of 395.44 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl (3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate is sourced from PubChem (CID 56967757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).