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

C23H27FN6O2 — CID 58386257

IUPAC(3S)-N-[5-[(2R)-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypiperidine-1-carboxamide
SMILESCc1ccc(F)cc1[C@H]1CCCN1c1ccn2ncc(NC(=O)N3CCC[C@H](O)C3)c2n1
InChIInChI=1S/C23H27FN6O2/c1-15-6-7-16(24)12-18(15)20-5-3-10-29(20)21-8-11-30-22(27-21)19(13-25-30)26-23(32)28-9-2-4-17(31)14-28/h6-8,11-13,17,20,31H,2-5,9-10,14H2,1H3,(H,26,32)/t17-,20+/m0/s1
InChIKeyZOBGKOOSEASKPC-FXAWDEMLSA-N
MW438.51 g/mol
LogP3.51
Rot. Bonds3

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

(3S)-N-[5-[(2R)-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypiperidine-1-carboxamide (PubChem CID 58386257) has the molecular formula C23H27FN6O2 and a molecular weight of 438.51 g/mol. Its IUPAC name is (3S)-N-[5-[(2R)-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypiperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[5-[(2R)-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypiperidine-1-carboxamide
PubChem CID58386257
Molecular FormulaC23H27FN6O2
Molecular Weight438.51 g/mol
Exact Mass438.22
IUPAC Name(3S)-N-[5-[(2R)-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypiperidine-1-carboxamide
SMILESCc1ccc(F)cc1[C@H]1CCCN1c1ccn2ncc(NC(=O)N3CCC[C@H](O)C3)c2n1
InChIInChI=1S/C23H27FN6O2/c1-15-6-7-16(24)12-18(15)20-5-3-10-29(20)21-8-11-30-22(27-21)19(13-25-30)26-23(32)28-9-2-4-17(31)14-28/h6-8,11-13,17,20,31H,2-5,9-10,14H2,1H3,(H,26,32)/t17-,20+/m0/s1
InChIKeyZOBGKOOSEASKPC-FXAWDEMLSA-N
XLogP3.51
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-[(2R)-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypiperidine-1-carboxamide?
The IUPAC name of (3S)-N-[5-[(2R)-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypiperidine-1-carboxamide (CID 58386257) is (3S)-N-[5-[(2R)-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypiperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[5-[(2R)-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypiperidine-1-carboxamide?
The canonical SMILES for (3S)-N-[5-[(2R)-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypiperidine-1-carboxamide is Cc1ccc(F)cc1[C@H]1CCCN1c1ccn2ncc(NC(=O)N3CCC[C@H](O)C3)c2n1.
What is the InChIKey of (3S)-N-[5-[(2R)-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypiperidine-1-carboxamide?
The InChIKey is ZOBGKOOSEASKPC-FXAWDEMLSA-N. The full InChI is InChI=1S/C23H27FN6O2/c1-15-6-7-16(24)12-18(15)20-5-3-10-29(20)21-8-11-30-22(27-21)19(13-25-30)26-23(32)28-9-2-4-17(31)14-28/h6-8,11-13,17,20,31H,2-5,9-10,14H2,1H3,(H,26,32)/t17-,20+/m0/s1.
What are the key properties of (3S)-N-[5-[(2R)-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypiperidine-1-carboxamide?
(3S)-N-[5-[(2R)-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypiperidine-1-carboxamide has a molecular weight of 438.51 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[5-[(2R)-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypiperidine-1-carboxamide is sourced from PubChem (CID 58386257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).