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

C22H17ClF2N6O — CID 58386255

IUPAC6-chloro-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxamide
SMILESO=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)c1cccc(Cl)n1
InChIInChI=1S/C22H17ClF2N6O/c23-19-5-1-3-16(27-19)22(32)28-17-12-26-31-10-8-20(29-21(17)31)30-9-2-4-18(30)14-11-13(24)6-7-15(14)25/h1,3,5-8,10-12,18H,2,4,9H2,(H,28,32)/t18-/m1/s1
InChIKeyMMLKBUJDYTXDII-GOSISDBHSA-N
MW454.87 g/mol
LogP4.65
Rot. Bonds4

About 6-chloro-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxamide

6-chloro-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxamide (PubChem CID 58386255) has the molecular formula C22H17ClF2N6O and a molecular weight of 454.87 g/mol. Its IUPAC name is 6-chloro-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxamide
PubChem CID58386255
Molecular FormulaC22H17ClF2N6O
Molecular Weight454.87 g/mol
Exact Mass454.11
IUPAC Name6-chloro-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxamide
SMILESO=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)c1cccc(Cl)n1
InChIInChI=1S/C22H17ClF2N6O/c23-19-5-1-3-16(27-19)22(32)28-17-12-26-31-10-8-20(29-21(17)31)30-9-2-4-18(30)14-11-13(24)6-7-15(14)25/h1,3,5-8,10-12,18H,2,4,9H2,(H,28,32)/t18-/m1/s1
InChIKeyMMLKBUJDYTXDII-GOSISDBHSA-N
XLogP4.65
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.87
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxamide?
The IUPAC name of 6-chloro-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxamide (CID 58386255) is 6-chloro-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-chloro-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxamide is O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)c1cccc(Cl)n1.
What is the InChIKey of 6-chloro-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxamide?
The InChIKey is MMLKBUJDYTXDII-GOSISDBHSA-N. The full InChI is InChI=1S/C22H17ClF2N6O/c23-19-5-1-3-16(27-19)22(32)28-17-12-26-31-10-8-20(29-21(17)31)30-9-2-4-18(30)14-11-13(24)6-7-15(14)25/h1,3,5-8,10-12,18H,2,4,9H2,(H,28,32)/t18-/m1/s1.
What are the key properties of 6-chloro-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxamide?
6-chloro-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxamide has a molecular weight of 454.87 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 58386255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).