(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(3-methoxyphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C34H28F2N6O6 — CID 25017100

IUPAC(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(3-methoxyphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCOc1cccc(NC(=O)c2cnn3c(C(=O)N[C@H]4CCc5c4ccc(C(=O)O)c5C)cc(C(=O)NCc4ccc(F)c(F)c4)nc23)c1
InChIInChI=1S/C34H28F2N6O6/c1-17-21-9-11-27(23(21)8-7-22(17)34(46)47)41-33(45)29-14-28(32(44)37-15-18-6-10-25(35)26(36)12-18)40-30-24(16-38-42(29)30)31(43)39-19-4-3-5-20(13-19)48-2/h3-8,10,12-14,16,27H,9,11,15H2,1-2H3,(H,37,44)(H,39,43)(H,41,45)(H,46,47)/t27-/m0/s1
InChIKeyCRBIWCIDJDAEIO-MHZLTWQESA-N
MW654.63 g/mol
LogP4.62
Rot. Bonds9

About (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(3-methoxyphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(3-methoxyphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 25017100) has the molecular formula C34H28F2N6O6 and a molecular weight of 654.63 g/mol. Its IUPAC name is (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(3-methoxyphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(3-methoxyphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID25017100
Molecular FormulaC34H28F2N6O6
Molecular Weight654.63 g/mol
Exact Mass654.20
IUPAC Name(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(3-methoxyphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCOc1cccc(NC(=O)c2cnn3c(C(=O)N[C@H]4CCc5c4ccc(C(=O)O)c5C)cc(C(=O)NCc4ccc(F)c(F)c4)nc23)c1
InChIInChI=1S/C34H28F2N6O6/c1-17-21-9-11-27(23(21)8-7-22(17)34(46)47)41-33(45)29-14-28(32(44)37-15-18-6-10-25(35)26(36)12-18)40-30-24(16-38-42(29)30)31(43)39-19-4-3-5-20(13-19)48-2/h3-8,10,12-14,16,27H,9,11,15H2,1-2H3,(H,37,44)(H,39,43)(H,41,45)(H,46,47)/t27-/m0/s1
InChIKeyCRBIWCIDJDAEIO-MHZLTWQESA-N
XLogP4.62
TPSA164.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.63
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(3-methoxyphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(3-methoxyphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(3-methoxyphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 25017100) is (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(3-methoxyphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(3-methoxyphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(3-methoxyphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is COc1cccc(NC(=O)c2cnn3c(C(=O)N[C@H]4CCc5c4ccc(C(=O)O)c5C)cc(C(=O)NCc4ccc(F)c(F)c4)nc23)c1.
What is the InChIKey of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(3-methoxyphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is CRBIWCIDJDAEIO-MHZLTWQESA-N. The full InChI is InChI=1S/C34H28F2N6O6/c1-17-21-9-11-27(23(21)8-7-22(17)34(46)47)41-33(45)29-14-28(32(44)37-15-18-6-10-25(35)26(36)12-18)40-30-24(16-38-42(29)30)31(43)39-19-4-3-5-20(13-19)48-2/h3-8,10,12-14,16,27H,9,11,15H2,1-2H3,(H,37,44)(H,39,43)(H,41,45)(H,46,47)/t27-/m0/s1.
What are the key properties of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(3-methoxyphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(3-methoxyphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 654.63 g/mol, XLogP of 4.62, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(3-methoxyphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 25017100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).