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

C23H27FN6O3 — CID 58386265

IUPAC(3S)-N-[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypiperidine-1-carboxamide
SMILESCOc1ccc(F)cc1[C@H]1CCCN1c1ccn2ncc(NC(=O)N3CCC[C@H](O)C3)c2n1
InChIInChI=1S/C23H27FN6O3/c1-33-20-7-6-15(24)12-17(20)19-5-3-10-29(19)21-8-11-30-22(27-21)18(13-25-30)26-23(32)28-9-2-4-16(31)14-28/h6-8,11-13,16,19,31H,2-5,9-10,14H2,1H3,(H,26,32)/t16-,19+/m0/s1
InChIKeyRGIQATAASXNYCK-QFBILLFUSA-N
MW454.51 g/mol
LogP3.21
Rot. Bonds4

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

(3S)-N-[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypiperidine-1-carboxamide (PubChem CID 58386265) has the molecular formula C23H27FN6O3 and a molecular weight of 454.51 g/mol. Its IUPAC name is (3S)-N-[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)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-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypiperidine-1-carboxamide
PubChem CID58386265
Molecular FormulaC23H27FN6O3
Molecular Weight454.51 g/mol
Exact Mass454.21
IUPAC Name(3S)-N-[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypiperidine-1-carboxamide
SMILESCOc1ccc(F)cc1[C@H]1CCCN1c1ccn2ncc(NC(=O)N3CCC[C@H](O)C3)c2n1
InChIInChI=1S/C23H27FN6O3/c1-33-20-7-6-15(24)12-17(20)19-5-3-10-29(19)21-8-11-30-22(27-21)18(13-25-30)26-23(32)28-9-2-4-16(31)14-28/h6-8,11-13,16,19,31H,2-5,9-10,14H2,1H3,(H,26,32)/t16-,19+/m0/s1
InChIKeyRGIQATAASXNYCK-QFBILLFUSA-N
XLogP3.21
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)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-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypiperidine-1-carboxamide (CID 58386265) is (3S)-N-[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypiperidine-1-carboxamide is COc1ccc(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-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypiperidine-1-carboxamide?
The InChIKey is RGIQATAASXNYCK-QFBILLFUSA-N. The full InChI is InChI=1S/C23H27FN6O3/c1-33-20-7-6-15(24)12-17(20)19-5-3-10-29(19)21-8-11-30-22(27-21)18(13-25-30)26-23(32)28-9-2-4-16(31)14-28/h6-8,11-13,16,19,31H,2-5,9-10,14H2,1H3,(H,26,32)/t16-,19+/m0/s1.
What are the key properties of (3S)-N-[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypiperidine-1-carboxamide?
(3S)-N-[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypiperidine-1-carboxamide has a molecular weight of 454.51 g/mol, XLogP of 3.21, 4 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-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypiperidine-1-carboxamide is sourced from PubChem (CID 58386265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).