methyl (1R,2R)-1-[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate

C26H21F2N5O5 — CID 59460740

IUPACmethyl (1R,2R)-1-[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C[C@@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)nc2c(F)cnn12
InChIInChI=1S/C26H21F2N5O5/c1-38-26(37)14-4-7-17-15(8-14)9-21(34)22(17)32-25(36)20-10-19(31-23-18(28)12-30-33(20)23)24(35)29-11-13-2-5-16(27)6-3-13/h2-8,10,12,21-22,34H,9,11H2,1H3,(H,29,35)(H,32,36)/t21-,22-/m1/s1
InChIKeyPRYUIPYNVLGKHQ-FGZHOGPDSA-N
MW521.48 g/mol
LogP2.11
Rot. Bonds6

About methyl (1R,2R)-1-[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate

methyl (1R,2R)-1-[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 59460740) has the molecular formula C26H21F2N5O5 and a molecular weight of 521.48 g/mol. Its IUPAC name is methyl (1R,2R)-1-[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R)-1-[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID59460740
Molecular FormulaC26H21F2N5O5
Molecular Weight521.48 g/mol
Exact Mass521.15
IUPAC Namemethyl (1R,2R)-1-[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C[C@@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)nc2c(F)cnn12
InChIInChI=1S/C26H21F2N5O5/c1-38-26(37)14-4-7-17-15(8-14)9-21(34)22(17)32-25(36)20-10-19(31-23-18(28)12-30-33(20)23)24(35)29-11-13-2-5-16(27)6-3-13/h2-8,10,12,21-22,34H,9,11H2,1H3,(H,29,35)(H,32,36)/t21-,22-/m1/s1
InChIKeyPRYUIPYNVLGKHQ-FGZHOGPDSA-N
XLogP2.11
TPSA134.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.48
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl (1R,2R)-1-[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R)-1-[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of methyl (1R,2R)-1-[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate (CID 59460740) is methyl (1R,2R)-1-[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for methyl (1R,2R)-1-[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for methyl (1R,2R)-1-[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate is COC(=O)c1ccc2c(c1)C[C@@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)nc2c(F)cnn12.
What is the InChIKey of methyl (1R,2R)-1-[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is PRYUIPYNVLGKHQ-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H21F2N5O5/c1-38-26(37)14-4-7-17-15(8-14)9-21(34)22(17)32-25(36)20-10-19(31-23-18(28)12-30-33(20)23)24(35)29-11-13-2-5-16(27)6-3-13/h2-8,10,12,21-22,34H,9,11H2,1H3,(H,29,35)(H,32,36)/t21-,22-/m1/s1.
What are the key properties of methyl (1R,2R)-1-[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate?
methyl (1R,2R)-1-[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 521.48 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R)-1-[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 59460740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).