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

C26H20ClF2N5O5 — CID 59462612

IUPACmethyl (1R,2R)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[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)c(Cl)c2)nc2c(F)cnn12
InChIInChI=1S/C26H20ClF2N5O5/c1-39-26(38)13-3-4-15-14(7-13)8-21(35)22(15)33-25(37)20-9-19(32-23-18(29)11-31-34(20)23)24(36)30-10-12-2-5-17(28)16(27)6-12/h2-7,9,11,21-22,35H,8,10H2,1H3,(H,30,36)(H,33,37)/t21-,22-/m1/s1
InChIKeyBJEGOESMQKRUQU-FGZHOGPDSA-N
MW555.93 g/mol
LogP2.77
Rot. Bonds6

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

methyl (1R,2R)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 59462612) has the molecular formula C26H20ClF2N5O5 and a molecular weight of 555.93 g/mol. Its IUPAC name is methyl (1R,2R)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID59462612
Molecular FormulaC26H20ClF2N5O5
Molecular Weight555.93 g/mol
Exact Mass555.11
IUPAC Namemethyl (1R,2R)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[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)c(Cl)c2)nc2c(F)cnn12
InChIInChI=1S/C26H20ClF2N5O5/c1-39-26(38)13-3-4-15-14(7-13)8-21(35)22(15)33-25(37)20-9-19(32-23-18(29)11-31-34(20)23)24(36)30-10-12-2-5-17(28)16(27)6-12/h2-7,9,11,21-22,35H,8,10H2,1H3,(H,30,36)(H,33,37)/t21-,22-/m1/s1
InChIKeyBJEGOESMQKRUQU-FGZHOGPDSA-N
XLogP2.77
TPSA134.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.93
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-N-[(3-chloro-4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462584
7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(7-oxo-6,8-dihydro-5H-naphthalen-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 161283043
7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 161367874
(1R,2R)-1-[[3-fluoro-5-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
CID 90709415
7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-methyl-3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 160959628
7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 159757798
7-N-[(1R,2R)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59460657
5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59460814
tert-butyl (1S)-1-[[3-[2-(2-chlorophenyl)acetyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 146787070
4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid
CID 70852348
3-fluoro-5-N-[(4-fluoro-3-morpholin-4-ylphenyl)methyl]-7-N-[5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462493
(1S)-1-[[5-[(3-acetamido-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59461099

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of methyl (1R,2R)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate (CID 59462612) is methyl (1R,2R)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[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-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for methyl (1R,2R)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[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)c(Cl)c2)nc2c(F)cnn12.
What is the InChIKey of methyl (1R,2R)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is BJEGOESMQKRUQU-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H20ClF2N5O5/c1-39-26(38)13-3-4-15-14(7-13)8-21(35)22(15)33-25(37)20-9-19(32-23-18(29)11-31-34(20)23)24(36)30-10-12-2-5-17(28)16(27)6-12/h2-7,9,11,21-22,35H,8,10H2,1H3,(H,30,36)(H,33,37)/t21-,22-/m1/s1.
What are the key properties of methyl (1R,2R)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate?
methyl (1R,2R)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 555.93 g/mol, XLogP of 2.77, 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-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 59462612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).