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

C23H27FN8O2 — CID 86723660

IUPAC(2S)-N-(6-fluoro-1-oxidopyridin-1-ium-3-yl)-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)Nc3ccc(F)[n+]([O-])c3)nc3c2CCC3)n[nH]1
InChIInChI=1S/C23H27FN8O2/c1-13(2)17-11-20(30-29-17)27-21-15-5-3-6-16(15)26-23(28-21)31-10-4-7-18(31)22(33)25-14-8-9-19(24)32(34)12-14/h8-9,11-13,18H,3-7,10H2,1-2H3,(H,25,33)(H2,26,27,28,29,30)/t18-/m0/s1
InChIKeyZADHDMZPOXTNOR-SFHVURJKSA-N
MW466.52 g/mol
LogP2.94
Rot. Bonds6

About (2S)-N-(6-fluoro-1-oxidopyridin-1-ium-3-yl)-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-(6-fluoro-1-oxidopyridin-1-ium-3-yl)-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 86723660) has the molecular formula C23H27FN8O2 and a molecular weight of 466.52 g/mol. Its IUPAC name is (2S)-N-(6-fluoro-1-oxidopyridin-1-ium-3-yl)-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-(6-fluoro-1-oxidopyridin-1-ium-3-yl)-1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
PubChem CID86723660
Molecular FormulaC23H27FN8O2
Molecular Weight466.52 g/mol
Exact Mass466.22
IUPAC Name(2S)-N-(6-fluoro-1-oxidopyridin-1-ium-3-yl)-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)Nc3ccc(F)[n+]([O-])c3)nc3c2CCC3)n[nH]1
InChIInChI=1S/C23H27FN8O2/c1-13(2)17-11-20(30-29-17)27-21-15-5-3-6-16(15)26-23(28-21)31-10-4-7-18(31)22(33)25-14-8-9-19(24)32(34)12-14/h8-9,11-13,18H,3-7,10H2,1-2H3,(H,25,33)(H2,26,27,28,29,30)/t18-/m0/s1
InChIKeyZADHDMZPOXTNOR-SFHVURJKSA-N
XLogP2.94
TPSA125.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(6-fluoro-1-oxidopyridin-1-ium-3-yl)-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-(6-fluoro-1-oxidopyridin-1-ium-3-yl)-1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (CID 86723660) is (2S)-N-(6-fluoro-1-oxidopyridin-1-ium-3-yl)-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-(6-fluoro-1-oxidopyridin-1-ium-3-yl)-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-(6-fluoro-1-oxidopyridin-1-ium-3-yl)-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)Nc3ccc(F)[n+]([O-])c3)nc3c2CCC3)n[nH]1.
What is the InChIKey of (2S)-N-(6-fluoro-1-oxidopyridin-1-ium-3-yl)-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 ZADHDMZPOXTNOR-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27FN8O2/c1-13(2)17-11-20(30-29-17)27-21-15-5-3-6-16(15)26-23(28-21)31-10-4-7-18(31)22(33)25-14-8-9-19(24)32(34)12-14/h8-9,11-13,18H,3-7,10H2,1-2H3,(H,25,33)(H2,26,27,28,29,30)/t18-/m0/s1.
What are the key properties of (2S)-N-(6-fluoro-1-oxidopyridin-1-ium-3-yl)-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-(6-fluoro-1-oxidopyridin-1-ium-3-yl)-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 466.52 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(6-fluoro-1-oxidopyridin-1-ium-3-yl)-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 86723660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).