1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2,3,3,4,4,5,5-heptadeuterio-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide

C23H25FN8O — CID 90259027

IUPAC1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2,3,3,4,4,5,5-heptadeuterio-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide
SMILES[2H]C1([2H])N(c2nc3c(c(Nc4cc(C5CC5)[nH]n4)n2)CCC3)C([2H])(C(=O)Nc2ccc(F)nc2)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C23H25FN8O/c24-19-9-8-14(12-25-19)26-22(33)18-5-2-10-32(18)23-27-16-4-1-3-15(16)21(29-23)28-20-11-17(30-31-20)13-6-7-13/h8-9,11-13,18H,1-7,10H2,(H,26,33)(H2,27,28,29,30,31)/i2D2,5D2,10D2,18D
InChIKeyKGGBGUOAGOXBTN-BCZAQNBFSA-N
MW455.55 g/mol
LogP3.45
Rot. Bonds6

About 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2,3,3,4,4,5,5-heptadeuterio-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide

1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2,3,3,4,4,5,5-heptadeuterio-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide (PubChem CID 90259027) has the molecular formula C23H25FN8O and a molecular weight of 455.55 g/mol. Its IUPAC name is 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2,3,3,4,4,5,5-heptadeuterio-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2,3,3,4,4,5,5-heptadeuterio-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide
PubChem CID90259027
Molecular FormulaC23H25FN8O
Molecular Weight455.55 g/mol
Exact Mass455.26
IUPAC Name1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2,3,3,4,4,5,5-heptadeuterio-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide
SMILES[2H]C1([2H])N(c2nc3c(c(Nc4cc(C5CC5)[nH]n4)n2)CCC3)C([2H])(C(=O)Nc2ccc(F)nc2)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C23H25FN8O/c24-19-9-8-14(12-25-19)26-22(33)18-5-2-10-32(18)23-27-16-4-1-3-15(16)21(29-23)28-20-11-17(30-31-20)13-6-7-13/h8-9,11-13,18H,1-7,10H2,(H,26,33)(H2,27,28,29,30,31)/i2D2,5D2,10D2,18D
InChIKeyKGGBGUOAGOXBTN-BCZAQNBFSA-N
XLogP3.45
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2,3,3,4,4,5,5-heptadeuterio-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2,3,3,4,4,5,5-heptadeuterio-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2,3,3,4,4,5,5-heptadeuterio-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide (CID 90259027) is 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2,3,3,4,4,5,5-heptadeuterio-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2,3,3,4,4,5,5-heptadeuterio-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2,3,3,4,4,5,5-heptadeuterio-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide is [2H]C1([2H])N(c2nc3c(c(Nc4cc(C5CC5)[nH]n4)n2)CCC3)C([2H])(C(=O)Nc2ccc(F)nc2)C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2,3,3,4,4,5,5-heptadeuterio-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide?
The InChIKey is KGGBGUOAGOXBTN-BCZAQNBFSA-N. The full InChI is InChI=1S/C23H25FN8O/c24-19-9-8-14(12-25-19)26-22(33)18-5-2-10-32(18)23-27-16-4-1-3-15(16)21(29-23)28-20-11-17(30-31-20)13-6-7-13/h8-9,11-13,18H,1-7,10H2,(H,26,33)(H2,27,28,29,30,31)/i2D2,5D2,10D2,18D.
What are the key properties of 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2,3,3,4,4,5,5-heptadeuterio-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide?
1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2,3,3,4,4,5,5-heptadeuterio-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide has a molecular weight of 455.55 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2,3,3,4,4,5,5-heptadeuterio-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 90259027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).