N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide

C22H22F2N8O — CID 58386306

IUPACN-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C)(C(=O)Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)n1cncn1
InChIInChI=1S/C22H22F2N8O/c1-22(2,32-13-25-12-27-32)21(33)28-17-11-26-31-9-7-19(29-20(17)31)30-8-3-4-18(30)15-10-14(23)5-6-16(15)24/h5-7,9-13,18H,3-4,8H2,1-2H3,(H,28,33)/t18-/m1/s1
InChIKeyIPIWSVLEQJASKA-GOSISDBHSA-N
MW452.47 g/mol
LogP3.31
Rot. Bonds5

About N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide

N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 58386306) has the molecular formula C22H22F2N8O and a molecular weight of 452.47 g/mol. Its IUPAC name is N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID58386306
Molecular FormulaC22H22F2N8O
Molecular Weight452.47 g/mol
Exact Mass452.19
IUPAC NameN-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C)(C(=O)Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)n1cncn1
InChIInChI=1S/C22H22F2N8O/c1-22(2,32-13-25-12-27-32)21(33)28-17-11-26-31-9-7-19(29-20(17)31)30-8-3-4-18(30)15-10-14(23)5-6-16(15)24/h5-7,9-13,18H,3-4,8H2,1-2H3,(H,28,33)/t18-/m1/s1
InChIKeyIPIWSVLEQJASKA-GOSISDBHSA-N
XLogP3.31
TPSA93.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide (CID 58386306) is N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide is CC(C)(C(=O)Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)n1cncn1.
What is the InChIKey of N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is IPIWSVLEQJASKA-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22F2N8O/c1-22(2,32-13-25-12-27-32)21(33)28-17-11-26-31-9-7-19(29-20(17)31)30-8-3-4-18(30)15-10-14(23)5-6-16(15)24/h5-7,9-13,18H,3-4,8H2,1-2H3,(H,28,33)/t18-/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]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide?
N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 452.47 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 58386306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).