2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-indole-5-carboxylic acid

C25H19F2N5O2 — CID 150865851

IUPAC2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]c(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)cc2c1
InChIInChI=1S/C25H19F2N5O2/c26-16-4-5-19(27)17(12-16)22-2-1-8-31(22)23-7-9-32-24(30-23)18(13-28-32)21-11-15-10-14(25(33)34)3-6-20(15)29-21/h3-7,9-13,22,29H,1-2,8H2,(H,33,34)/t22-/m1/s1
InChIKeyKTAKDEMIEXGJKA-JOCHJYFZSA-N
MW459.46 g/mol
LogP5.20
Rot. Bonds4

About 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-indole-5-carboxylic acid

2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-indole-5-carboxylic acid (PubChem CID 150865851) has the molecular formula C25H19F2N5O2 and a molecular weight of 459.46 g/mol. Its IUPAC name is 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-indole-5-carboxylic acid
PubChem CID150865851
Molecular FormulaC25H19F2N5O2
Molecular Weight459.46 g/mol
Exact Mass459.15
IUPAC Name2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]c(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)cc2c1
InChIInChI=1S/C25H19F2N5O2/c26-16-4-5-19(27)17(12-16)22-2-1-8-31(22)23-7-9-32-24(30-23)18(13-28-32)21-11-15-10-14(25(33)34)3-6-20(15)29-21/h3-7,9-13,22,29H,1-2,8H2,(H,33,34)/t22-/m1/s1
InChIKeyKTAKDEMIEXGJKA-JOCHJYFZSA-N
XLogP5.20
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.46
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-indole-5-carboxylic acid?
The IUPAC name of 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-indole-5-carboxylic acid (CID 150865851) is 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-indole-5-carboxylic acid is O=C(O)c1ccc2[nH]c(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)cc2c1.
What is the InChIKey of 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-indole-5-carboxylic acid?
The InChIKey is KTAKDEMIEXGJKA-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H19F2N5O2/c26-16-4-5-19(27)17(12-16)22-2-1-8-31(22)23-7-9-32-24(30-23)18(13-28-32)21-11-15-10-14(25(33)34)3-6-20(15)29-21/h3-7,9-13,22,29H,1-2,8H2,(H,33,34)/t22-/m1/s1.
What are the key properties of 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-indole-5-carboxylic acid?
2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-indole-5-carboxylic acid has a molecular weight of 459.46 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 150865851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).