2-tert-butyl-3-[[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylic acid

C27H31F2N5O3 — CID 118104854

IUPAC2-tert-butyl-3-[[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1C(NC(=O)c2cnn3ccc(N4CCCC4c4cc(F)ccc4F)cc23)CCN1C(=O)O
InChIInChI=1S/C27H31F2N5O3/c1-27(2,3)24-21(9-11-33(24)26(36)37)31-25(35)19-15-30-34-12-8-17(14-23(19)34)32-10-4-5-22(32)18-13-16(28)6-7-20(18)29/h6-8,12-15,21-22,24H,4-5,9-11H2,1-3H3,(H,31,35)(H,36,37)
InChIKeyPNCCSNHGZQFOOQ-UHFFFAOYSA-N
MW511.57 g/mol
LogP4.85
Rot. Bonds4

About 2-tert-butyl-3-[[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylic acid

2-tert-butyl-3-[[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 118104854) has the molecular formula C27H31F2N5O3 and a molecular weight of 511.57 g/mol. Its IUPAC name is 2-tert-butyl-3-[[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-[[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylic acid
PubChem CID118104854
Molecular FormulaC27H31F2N5O3
Molecular Weight511.57 g/mol
Exact Mass511.24
IUPAC Name2-tert-butyl-3-[[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1C(NC(=O)c2cnn3ccc(N4CCCC4c4cc(F)ccc4F)cc23)CCN1C(=O)O
InChIInChI=1S/C27H31F2N5O3/c1-27(2,3)24-21(9-11-33(24)26(36)37)31-25(35)19-15-30-34-12-8-17(14-23(19)34)32-10-4-5-22(32)18-13-16(28)6-7-20(18)29/h6-8,12-15,21-22,24H,4-5,9-11H2,1-3H3,(H,31,35)(H,36,37)
InChIKeyPNCCSNHGZQFOOQ-UHFFFAOYSA-N
XLogP4.85
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Edecesertib
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4-{[(1r,3s)-3-Amino-2,2,3-Trimethylcyclopentyl]amino}-6-Phenylpyrrolo[1,2-B]pyridazine-3-Carboxamide
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4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
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1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(3-methylpyrazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958914
N-[2-methyl-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
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CID 71283628
4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(6-fluoro-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-[[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylic acid (CID 118104854) is 2-tert-butyl-3-[[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-[[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-[[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylic acid is CC(C)(C)C1C(NC(=O)c2cnn3ccc(N4CCCC4c4cc(F)ccc4F)cc23)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-3-[[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is PNCCSNHGZQFOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N5O3/c1-27(2,3)24-21(9-11-33(24)26(36)37)31-25(35)19-15-30-34-12-8-17(14-23(19)34)32-10-4-5-22(32)18-13-16(28)6-7-20(18)29/h6-8,12-15,21-22,24H,4-5,9-11H2,1-3H3,(H,31,35)(H,36,37).
What are the key properties of 2-tert-butyl-3-[[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylic acid?
2-tert-butyl-3-[[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 511.57 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118104854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).