N-[5-[(2R)-2-[2-(difluoromethyl)-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypiperidine-1-carboxamide

C23H25F3N6O2 — CID 58386343

IUPACN-[5-[(2R)-2-[2-(difluoromethyl)-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypiperidine-1-carboxamide
SMILESO=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3C(F)F)nc12)N1CCC(O)CC1
InChIInChI=1S/C23H25F3N6O2/c24-14-3-4-16(21(25)26)17(12-14)19-2-1-8-31(19)20-7-11-32-22(29-20)18(13-27-32)28-23(34)30-9-5-15(33)6-10-30/h3-4,7,11-13,15,19,21,33H,1-2,5-6,8-10H2,(H,28,34)/t19-/m1/s1
InChIKeyXJFZMEWLTKRUAV-LJQANCHMSA-N
MW474.49 g/mol
LogP4.14
Rot. Bonds4

About N-[5-[(2R)-2-[2-(difluoromethyl)-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypiperidine-1-carboxamide

N-[5-[(2R)-2-[2-(difluoromethyl)-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypiperidine-1-carboxamide (PubChem CID 58386343) has the molecular formula C23H25F3N6O2 and a molecular weight of 474.49 g/mol. Its IUPAC name is N-[5-[(2R)-2-[2-(difluoromethyl)-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[5-[(2R)-2-[2-(difluoromethyl)-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypiperidine-1-carboxamide
PubChem CID58386343
Molecular FormulaC23H25F3N6O2
Molecular Weight474.49 g/mol
Exact Mass474.20
IUPAC NameN-[5-[(2R)-2-[2-(difluoromethyl)-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypiperidine-1-carboxamide
SMILESO=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3C(F)F)nc12)N1CCC(O)CC1
InChIInChI=1S/C23H25F3N6O2/c24-14-3-4-16(21(25)26)17(12-14)19-2-1-8-31(19)20-7-11-32-22(29-20)18(13-27-32)28-23(34)30-9-5-15(33)6-10-30/h3-4,7,11-13,15,19,21,33H,1-2,5-6,8-10H2,(H,28,34)/t19-/m1/s1
InChIKeyXJFZMEWLTKRUAV-LJQANCHMSA-N
XLogP4.14
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2R)-2-[2-(difluoromethyl)-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypiperidine-1-carboxamide?
The IUPAC name of N-[5-[(2R)-2-[2-(difluoromethyl)-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypiperidine-1-carboxamide (CID 58386343) is N-[5-[(2R)-2-[2-(difluoromethyl)-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypiperidine-1-carboxamide.
What is the SMILES notation for N-[5-[(2R)-2-[2-(difluoromethyl)-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypiperidine-1-carboxamide?
The canonical SMILES for N-[5-[(2R)-2-[2-(difluoromethyl)-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypiperidine-1-carboxamide is O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3C(F)F)nc12)N1CCC(O)CC1.
What is the InChIKey of N-[5-[(2R)-2-[2-(difluoromethyl)-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypiperidine-1-carboxamide?
The InChIKey is XJFZMEWLTKRUAV-LJQANCHMSA-N. The full InChI is InChI=1S/C23H25F3N6O2/c24-14-3-4-16(21(25)26)17(12-14)19-2-1-8-31(19)20-7-11-32-22(29-20)18(13-27-32)28-23(34)30-9-5-15(33)6-10-30/h3-4,7,11-13,15,19,21,33H,1-2,5-6,8-10H2,(H,28,34)/t19-/m1/s1.
What are the key properties of N-[5-[(2R)-2-[2-(difluoromethyl)-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypiperidine-1-carboxamide?
N-[5-[(2R)-2-[2-(difluoromethyl)-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypiperidine-1-carboxamide has a molecular weight of 474.49 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2R)-2-[2-(difluoromethyl)-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypiperidine-1-carboxamide is sourced from PubChem (CID 58386343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).