N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidine-2-carboxamide

C21H17F2N7O — CID 58386312

IUPACN-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidine-2-carboxamide
SMILESO=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)c1ncccn1
InChIInChI=1S/C21H17F2N7O/c22-13-4-5-15(23)14(11-13)17-3-1-9-29(17)18-6-10-30-20(28-18)16(12-26-30)27-21(31)19-24-7-2-8-25-19/h2,4-8,10-12,17H,1,3,9H2,(H,27,31)/t17-/m1/s1
InChIKeyKYJUCBUFWGHCIR-QGZVFWFLSA-N
MW421.41 g/mol
LogP3.39
Rot. Bonds4

About N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidine-2-carboxamide

N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidine-2-carboxamide (PubChem CID 58386312) has the molecular formula C21H17F2N7O and a molecular weight of 421.41 g/mol. Its IUPAC name is N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidine-2-carboxamide
PubChem CID58386312
Molecular FormulaC21H17F2N7O
Molecular Weight421.41 g/mol
Exact Mass421.15
IUPAC NameN-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidine-2-carboxamide
SMILESO=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)c1ncccn1
InChIInChI=1S/C21H17F2N7O/c22-13-4-5-15(23)14(11-13)17-3-1-9-29(17)18-6-10-30-20(28-18)16(12-26-30)27-21(31)19-24-7-2-8-25-19/h2,4-8,10-12,17H,1,3,9H2,(H,27,31)/t17-/m1/s1
InChIKeyKYJUCBUFWGHCIR-QGZVFWFLSA-N
XLogP3.39
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidine-2-carboxamide?
The IUPAC name of N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidine-2-carboxamide (CID 58386312) is N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidine-2-carboxamide?
The canonical SMILES for N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidine-2-carboxamide is O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)c1ncccn1.
What is the InChIKey of N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidine-2-carboxamide?
The InChIKey is KYJUCBUFWGHCIR-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H17F2N7O/c22-13-4-5-15(23)14(11-13)17-3-1-9-29(17)18-6-10-30-20(28-18)16(12-26-30)27-21(31)19-24-7-2-8-25-19/h2,4-8,10-12,17H,1,3,9H2,(H,27,31)/t17-/m1/s1.
What are the key properties of N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidine-2-carboxamide?
N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidine-2-carboxamide has a molecular weight of 421.41 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidine-2-carboxamide is sourced from PubChem (CID 58386312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).