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

C23H27FN8O — CID 86723672

IUPAC(2S)-N-(2-fluoro-3-pyridinyl)-1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)c1cc(Nc2nc(N3CCC[C@H]3C(=O)Nc3cccnc3F)nc3c2CCC3)n[nH]1
InChIInChI=1S/C23H27FN8O/c1-13(2)17-12-19(31-30-17)28-21-14-6-3-7-15(14)27-23(29-21)32-11-5-9-18(32)22(33)26-16-8-4-10-25-20(16)24/h4,8,10,12-13,18H,3,5-7,9,11H2,1-2H3,(H,26,33)(H2,27,28,29,30,31)/t18-/m0/s1
InChIKeyMGHULHRVAWQVSY-SFHVURJKSA-N
MW450.52 g/mol
LogP3.70
Rot. Bonds6

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

(2S)-N-(2-fluoro-3-pyridinyl)-1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 86723672) has the molecular formula C23H27FN8O and a molecular weight of 450.52 g/mol. Its IUPAC name is (2S)-N-(2-fluoro-3-pyridinyl)-1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-fluoro-3-pyridinyl)-1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
PubChem CID86723672
Molecular FormulaC23H27FN8O
Molecular Weight450.52 g/mol
Exact Mass450.23
IUPAC Name(2S)-N-(2-fluoro-3-pyridinyl)-1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)c1cc(Nc2nc(N3CCC[C@H]3C(=O)Nc3cccnc3F)nc3c2CCC3)n[nH]1
InChIInChI=1S/C23H27FN8O/c1-13(2)17-12-19(31-30-17)28-21-14-6-3-7-15(14)27-23(29-21)32-11-5-9-18(32)22(33)26-16-8-4-10-25-20(16)24/h4,8,10,12-13,18H,3,5-7,9,11H2,1-2H3,(H,26,33)(H2,27,28,29,30,31)/t18-/m0/s1
InChIKeyMGHULHRVAWQVSY-SFHVURJKSA-N
XLogP3.70
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-fluoro-3-pyridinyl)-1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(2-fluoro-3-pyridinyl)-1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (CID 86723672) is (2S)-N-(2-fluoro-3-pyridinyl)-1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(2-fluoro-3-pyridinyl)-1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(2-fluoro-3-pyridinyl)-1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is CC(C)c1cc(Nc2nc(N3CCC[C@H]3C(=O)Nc3cccnc3F)nc3c2CCC3)n[nH]1.
What is the InChIKey of (2S)-N-(2-fluoro-3-pyridinyl)-1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is MGHULHRVAWQVSY-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27FN8O/c1-13(2)17-12-19(31-30-17)28-21-14-6-3-7-15(14)27-23(29-21)32-11-5-9-18(32)22(33)26-16-8-4-10-25-20(16)24/h4,8,10,12-13,18H,3,5-7,9,11H2,1-2H3,(H,26,33)(H2,27,28,29,30,31)/t18-/m0/s1.
What are the key properties of (2S)-N-(2-fluoro-3-pyridinyl)-1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
(2S)-N-(2-fluoro-3-pyridinyl)-1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-fluoro-3-pyridinyl)-1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 86723672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).