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

C23H27FN8O2 — CID 90234594

IUPAC(2S)-N-(6-fluoro-3-pyridinyl)-1-[7-hydroxy-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)Nc3ccc(F)nc3)nc3c2CCC3O)n[nH]1
InChIInChI=1S/C23H27FN8O2/c1-12(2)15-10-19(31-30-15)27-21-14-6-7-17(33)20(14)28-23(29-21)32-9-3-4-16(32)22(34)26-13-5-8-18(24)25-11-13/h5,8,10-12,16-17,33H,3-4,6-7,9H2,1-2H3,(H,26,34)(H2,27,28,29,30,31)/t16-,17?/m0/s1
InChIKeyDHFDOIPEKFOZCR-BHWOMJMDSA-N
MW466.52 g/mol
LogP3.19
Rot. Bonds6

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

(2S)-N-(6-fluoro-3-pyridinyl)-1-[7-hydroxy-4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 90234594) has the molecular formula C23H27FN8O2 and a molecular weight of 466.52 g/mol. Its IUPAC name is (2S)-N-(6-fluoro-3-pyridinyl)-1-[7-hydroxy-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-(6-fluoro-3-pyridinyl)-1-[7-hydroxy-4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
PubChem CID90234594
Molecular FormulaC23H27FN8O2
Molecular Weight466.52 g/mol
Exact Mass466.22
IUPAC Name(2S)-N-(6-fluoro-3-pyridinyl)-1-[7-hydroxy-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)Nc3ccc(F)nc3)nc3c2CCC3O)n[nH]1
InChIInChI=1S/C23H27FN8O2/c1-12(2)15-10-19(31-30-15)27-21-14-6-7-17(33)20(14)28-23(29-21)32-9-3-4-16(32)22(34)26-13-5-8-18(24)25-11-13/h5,8,10-12,16-17,33H,3-4,6-7,9H2,1-2H3,(H,26,34)(H2,27,28,29,30,31)/t16-,17?/m0/s1
InChIKeyDHFDOIPEKFOZCR-BHWOMJMDSA-N
XLogP3.19
TPSA131.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-(6-fluoro-3-pyridinyl)-1-[7-hydroxy-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-(6-fluoro-3-pyridinyl)-1-[7-hydroxy-4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (CID 90234594) is (2S)-N-(6-fluoro-3-pyridinyl)-1-[7-hydroxy-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-(6-fluoro-3-pyridinyl)-1-[7-hydroxy-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-(6-fluoro-3-pyridinyl)-1-[7-hydroxy-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)Nc3ccc(F)nc3)nc3c2CCC3O)n[nH]1.
What is the InChIKey of (2S)-N-(6-fluoro-3-pyridinyl)-1-[7-hydroxy-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 DHFDOIPEKFOZCR-BHWOMJMDSA-N. The full InChI is InChI=1S/C23H27FN8O2/c1-12(2)15-10-19(31-30-15)27-21-14-6-7-17(33)20(14)28-23(29-21)32-9-3-4-16(32)22(34)26-13-5-8-18(24)25-11-13/h5,8,10-12,16-17,33H,3-4,6-7,9H2,1-2H3,(H,26,34)(H2,27,28,29,30,31)/t16-,17?/m0/s1.
What are the key properties of (2S)-N-(6-fluoro-3-pyridinyl)-1-[7-hydroxy-4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
(2S)-N-(6-fluoro-3-pyridinyl)-1-[7-hydroxy-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 466.52 g/mol, XLogP of 3.19, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(6-fluoro-3-pyridinyl)-1-[7-hydroxy-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 90234594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).