1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid

C21H19F2N5O3 — CID 67501118

IUPAC1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CC1)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12
InChIInChI=1S/C21H19F2N5O3/c22-12-3-4-15(23)13(10-12)16-2-1-8-27(16)17-5-9-28-18(25-17)14(11-24-28)19(29)26-21(6-7-21)20(30)31/h3-5,9-11,16H,1-2,6-8H2,(H,26,29)(H,30,31)/t16-/m1/s1
InChIKeyHUMIANOGLZOVBP-MRXNPFEDSA-N
MW427.41 g/mol
LogP2.70
Rot. Bonds5

About 1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid

1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 67501118) has the molecular formula C21H19F2N5O3 and a molecular weight of 427.41 g/mol. Its IUPAC name is 1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid
PubChem CID67501118
Molecular FormulaC21H19F2N5O3
Molecular Weight427.41 g/mol
Exact Mass427.15
IUPAC Name1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CC1)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12
InChIInChI=1S/C21H19F2N5O3/c22-12-3-4-15(23)13(10-12)16-2-1-8-27(16)17-5-9-28-18(25-17)14(11-24-28)19(29)26-21(6-7-21)20(30)31/h3-5,9-11,16H,1-2,6-8H2,(H,26,29)(H,30,31)/t16-/m1/s1
InChIKeyHUMIANOGLZOVBP-MRXNPFEDSA-N
XLogP2.70
TPSA99.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 67501118) is 1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid is O=C(NC1(C(=O)O)CC1)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12.
What is the InChIKey of 1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is HUMIANOGLZOVBP-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H19F2N5O3/c22-12-3-4-15(23)13(10-12)16-2-1-8-27(16)17-5-9-28-18(25-17)14(11-24-28)19(29)26-21(6-7-21)20(30)31/h3-5,9-11,16H,1-2,6-8H2,(H,26,29)(H,30,31)/t16-/m1/s1.
What are the key properties of 1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid?
1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 427.41 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67501118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).