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

C26H21ClFN5O4 — CID 59461453

IUPACmethyl (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)nc2ccnn12
InChIInChI=1S/C26H21ClFN5O4/c1-37-26(36)16-3-5-17-15(11-16)4-7-20(17)32-25(35)22-12-21(31-23-8-9-30-33(22)23)24(34)29-13-14-2-6-19(28)18(27)10-14/h2-3,5-6,8-12,20H,4,7,13H2,1H3,(H,29,34)(H,32,35)/t20-/m0/s1
InChIKeyIWQOLGXASXPRJV-FQEVSTJZSA-N
MW521.94 g/mol
LogP3.66
Rot. Bonds6

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

methyl (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 59461453) has the molecular formula C26H21ClFN5O4 and a molecular weight of 521.94 g/mol. Its IUPAC name is methyl (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID59461453
Molecular FormulaC26H21ClFN5O4
Molecular Weight521.94 g/mol
Exact Mass521.13
IUPAC Namemethyl (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)nc2ccnn12
InChIInChI=1S/C26H21ClFN5O4/c1-37-26(36)16-3-5-17-15(11-16)4-7-20(17)32-25(35)22-12-21(31-23-8-9-30-33(22)23)24(34)29-13-14-2-6-19(28)18(27)10-14/h2-3,5-6,8-12,20H,4,7,13H2,1H3,(H,29,34)(H,32,35)/t20-/m0/s1
InChIKeyIWQOLGXASXPRJV-FQEVSTJZSA-N
XLogP3.66
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.94
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of methyl (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate (CID 59461453) is methyl (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for methyl (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for methyl (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate is COC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)nc2ccnn12.
What is the InChIKey of methyl (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is IWQOLGXASXPRJV-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H21ClFN5O4/c1-37-26(36)16-3-5-17-15(11-16)4-7-20(17)32-25(35)22-12-21(31-23-8-9-30-33(22)23)24(34)29-13-14-2-6-19(28)18(27)10-14/h2-3,5-6,8-12,20H,4,7,13H2,1H3,(H,29,34)(H,32,35)/t20-/m0/s1.
What are the key properties of methyl (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
methyl (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 521.94 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 59461453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).