(3S)-N-[5-[(2R)-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide

C20H22FN7O2 — CID 58386263

IUPAC(3S)-N-[5-[(2R)-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide
SMILESO=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12)N1CC[C@H](O)C1
InChIInChI=1S/C20H22FN7O2/c21-14-8-13(9-22-10-14)17-2-1-5-27(17)18-4-7-28-19(25-18)16(11-23-28)24-20(30)26-6-3-15(29)12-26/h4,7-11,15,17,29H,1-3,5-6,12H2,(H,24,30)/t15-,17+/m0/s1
InChIKeyPIWHHONESBMIIR-DOTOQJQBSA-N
MW411.44 g/mol
LogP2.20
Rot. Bonds3

About (3S)-N-[5-[(2R)-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide

(3S)-N-[5-[(2R)-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide (PubChem CID 58386263) has the molecular formula C20H22FN7O2 and a molecular weight of 411.44 g/mol. Its IUPAC name is (3S)-N-[5-[(2R)-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[5-[(2R)-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide
PubChem CID58386263
Molecular FormulaC20H22FN7O2
Molecular Weight411.44 g/mol
Exact Mass411.18
IUPAC Name(3S)-N-[5-[(2R)-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide
SMILESO=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12)N1CC[C@H](O)C1
InChIInChI=1S/C20H22FN7O2/c21-14-8-13(9-22-10-14)17-2-1-5-27(17)18-4-7-28-19(25-18)16(11-23-28)24-20(30)26-6-3-15(29)12-26/h4,7-11,15,17,29H,1-3,5-6,12H2,(H,24,30)/t15-,17+/m0/s1
InChIKeyPIWHHONESBMIIR-DOTOQJQBSA-N
XLogP2.20
TPSA98.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-N-[5-[(2R)-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-[(2R)-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[5-[(2R)-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide (CID 58386263) is (3S)-N-[5-[(2R)-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[5-[(2R)-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[5-[(2R)-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide is O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12)N1CC[C@H](O)C1.
What is the InChIKey of (3S)-N-[5-[(2R)-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide?
The InChIKey is PIWHHONESBMIIR-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H22FN7O2/c21-14-8-13(9-22-10-14)17-2-1-5-27(17)18-4-7-28-19(25-18)16(11-23-28)24-20(30)26-6-3-15(29)12-26/h4,7-11,15,17,29H,1-3,5-6,12H2,(H,24,30)/t15-,17+/m0/s1.
What are the key properties of (3S)-N-[5-[(2R)-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide?
(3S)-N-[5-[(2R)-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide has a molecular weight of 411.44 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[5-[(2R)-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide is sourced from PubChem (CID 58386263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).