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

C35H28F2N6O7 — CID 58916590

IUPAC(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(4-methoxycarbonylphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCOC(=O)c1ccc(NC(=O)c2cnn3c(C(=O)N[C@H]4CCc5c4ccc(C(=O)O)c5C)cc(C(=O)NCc4ccc(F)c(F)c4)nc23)cc1
InChIInChI=1S/C35H28F2N6O7/c1-17-21-10-12-27(23(21)9-8-22(17)34(47)48)42-33(46)29-14-28(32(45)38-15-18-3-11-25(36)26(37)13-18)41-30-24(16-39-43(29)30)31(44)40-20-6-4-19(5-7-20)35(49)50-2/h3-9,11,13-14,16,27H,10,12,15H2,1-2H3,(H,38,45)(H,40,44)(H,42,46)(H,47,48)/t27-/m0/s1
InChIKeyKIWJBKQDLSSNCP-MHZLTWQESA-N
MW682.64 g/mol
LogP4.40
Rot. Bonds9

About (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(4-methoxycarbonylphenyl)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-[(4-methoxycarbonylphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 58916590) has the molecular formula C35H28F2N6O7 and a molecular weight of 682.64 g/mol. Its IUPAC name is (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(4-methoxycarbonylphenyl)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-[(4-methoxycarbonylphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID58916590
Molecular FormulaC35H28F2N6O7
Molecular Weight682.64 g/mol
Exact Mass682.20
IUPAC Name(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(4-methoxycarbonylphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCOC(=O)c1ccc(NC(=O)c2cnn3c(C(=O)N[C@H]4CCc5c4ccc(C(=O)O)c5C)cc(C(=O)NCc4ccc(F)c(F)c4)nc23)cc1
InChIInChI=1S/C35H28F2N6O7/c1-17-21-10-12-27(23(21)9-8-22(17)34(47)48)42-33(46)29-14-28(32(45)38-15-18-3-11-25(36)26(37)13-18)41-30-24(16-39-43(29)30)31(44)40-20-6-4-19(5-7-20)35(49)50-2/h3-9,11,13-14,16,27H,10,12,15H2,1-2H3,(H,38,45)(H,40,44)(H,42,46)(H,47,48)/t27-/m0/s1
InChIKeyKIWJBKQDLSSNCP-MHZLTWQESA-N
XLogP4.40
TPSA181.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.64
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(4-methoxycarbonylphenyl)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-[(4-methoxycarbonylphenyl)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-[(4-methoxycarbonylphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 58916590) is (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(4-methoxycarbonylphenyl)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-[(4-methoxycarbonylphenyl)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-[(4-methoxycarbonylphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is COC(=O)c1ccc(NC(=O)c2cnn3c(C(=O)N[C@H]4CCc5c4ccc(C(=O)O)c5C)cc(C(=O)NCc4ccc(F)c(F)c4)nc23)cc1.
What is the InChIKey of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(4-methoxycarbonylphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is KIWJBKQDLSSNCP-MHZLTWQESA-N. The full InChI is InChI=1S/C35H28F2N6O7/c1-17-21-10-12-27(23(21)9-8-22(17)34(47)48)42-33(46)29-14-28(32(45)38-15-18-3-11-25(36)26(37)13-18)41-30-24(16-39-43(29)30)31(44)40-20-6-4-19(5-7-20)35(49)50-2/h3-9,11,13-14,16,27H,10,12,15H2,1-2H3,(H,38,45)(H,40,44)(H,42,46)(H,47,48)/t27-/m0/s1.
What are the key properties of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(4-methoxycarbonylphenyl)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-[(4-methoxycarbonylphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 682.64 g/mol, XLogP of 4.40, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(4-methoxycarbonylphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 58916590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).