(1R,2S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid

C25H18F3N5O5 — CID 24872928

IUPAC(1R,2S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C[C@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(F)cnn12
InChIInChI=1S/C25H18F3N5O5/c26-15-4-1-11(5-16(15)27)9-29-23(35)18-8-19(33-22(31-18)17(28)10-30-33)24(36)32-21-14-3-2-12(25(37)38)6-13(14)7-20(21)34/h1-6,8,10,20-21,34H,7,9H2,(H,29,35)(H,32,36)(H,37,38)/t20-,21+/m0/s1
InChIKeyXHMLIYYKAGXAGT-LEWJYISDSA-N
MW525.44 g/mol
LogP2.16
Rot. Bonds6

About (1R,2S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid

(1R,2S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 24872928) has the molecular formula C25H18F3N5O5 and a molecular weight of 525.44 g/mol. Its IUPAC name is (1R,2S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1R,2S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID24872928
Molecular FormulaC25H18F3N5O5
Molecular Weight525.44 g/mol
Exact Mass525.13
IUPAC Name(1R,2S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C[C@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(F)cnn12
InChIInChI=1S/C25H18F3N5O5/c26-15-4-1-11(5-16(15)27)9-29-23(35)18-8-19(33-22(31-18)17(28)10-30-33)24(36)32-21-14-3-2-12(25(37)38)6-13(14)7-20(21)34/h1-6,8,10,20-21,34H,7,9H2,(H,29,35)(H,32,36)(H,37,38)/t20-,21+/m0/s1
InChIKeyXHMLIYYKAGXAGT-LEWJYISDSA-N
XLogP2.16
TPSA145.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.44
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1R,2S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid (CID 24872928) is (1R,2S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1R,2S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1R,2S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid is O=C(O)c1ccc2c(c1)C[C@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(F)cnn12.
What is the InChIKey of (1R,2S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is XHMLIYYKAGXAGT-LEWJYISDSA-N. The full InChI is InChI=1S/C25H18F3N5O5/c26-15-4-1-11(5-16(15)27)9-29-23(35)18-8-19(33-22(31-18)17(28)10-30-33)24(36)32-21-14-3-2-12(25(37)38)6-13(14)7-20(21)34/h1-6,8,10,20-21,34H,7,9H2,(H,29,35)(H,32,36)(H,37,38)/t20-,21+/m0/s1.
What are the key properties of (1R,2S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid?
(1R,2S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 525.44 g/mol, XLogP of 2.16, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 24872928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).