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

C26H20F3N5O6 — CID 24873041

IUPAC(1R,2S)-1-[[5-[[3-(difluoromethoxy)phenyl]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)NCc2cccc(OC(F)F)c2)nc2c(F)cnn12
InChIInChI=1S/C26H20F3N5O6/c27-17-11-31-34-19(24(37)33-21-16-5-4-13(25(38)39)7-14(16)8-20(21)35)9-18(32-22(17)34)23(36)30-10-12-2-1-3-15(6-12)40-26(28)29/h1-7,9,11,20-21,26,35H,8,10H2,(H,30,36)(H,33,37)(H,38,39)/t20-,21+/m0/s1
InChIKeyQANOWEQZXBJAPX-LEWJYISDSA-N
MW555.47 g/mol
LogP2.49
Rot. Bonds8

About (1R,2S)-1-[[5-[[3-(difluoromethoxy)phenyl]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-(difluoromethoxy)phenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 24873041) has the molecular formula C26H20F3N5O6 and a molecular weight of 555.47 g/mol. Its IUPAC name is (1R,2S)-1-[[5-[[3-(difluoromethoxy)phenyl]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-(difluoromethoxy)phenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID24873041
Molecular FormulaC26H20F3N5O6
Molecular Weight555.47 g/mol
Exact Mass555.14
IUPAC Name(1R,2S)-1-[[5-[[3-(difluoromethoxy)phenyl]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)NCc2cccc(OC(F)F)c2)nc2c(F)cnn12
InChIInChI=1S/C26H20F3N5O6/c27-17-11-31-34-19(24(37)33-21-16-5-4-13(25(38)39)7-14(16)8-20(21)35)9-18(32-22(17)34)23(36)30-10-12-2-1-3-15(6-12)40-26(28)29/h1-7,9,11,20-21,26,35H,8,10H2,(H,30,36)(H,33,37)(H,38,39)/t20-,21+/m0/s1
InChIKeyQANOWEQZXBJAPX-LEWJYISDSA-N
XLogP2.49
TPSA155.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.47
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1R,2S)-1-[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[[5-[[3-(difluoromethoxy)phenyl]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-(difluoromethoxy)phenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid (CID 24873041) is (1R,2S)-1-[[5-[[3-(difluoromethoxy)phenyl]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-(difluoromethoxy)phenyl]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-(difluoromethoxy)phenyl]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)NCc2cccc(OC(F)F)c2)nc2c(F)cnn12.
What is the InChIKey of (1R,2S)-1-[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is QANOWEQZXBJAPX-LEWJYISDSA-N. The full InChI is InChI=1S/C26H20F3N5O6/c27-17-11-31-34-19(24(37)33-21-16-5-4-13(25(38)39)7-14(16)8-20(21)35)9-18(32-22(17)34)23(36)30-10-12-2-1-3-15(6-12)40-26(28)29/h1-7,9,11,20-21,26,35H,8,10H2,(H,30,36)(H,33,37)(H,38,39)/t20-,21+/m0/s1.
What are the key properties of (1R,2S)-1-[[5-[[3-(difluoromethoxy)phenyl]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-(difluoromethoxy)phenyl]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 555.47 g/mol, XLogP of 2.49, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[[5-[[3-(difluoromethoxy)phenyl]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 24873041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).