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

C35H28F2N6O5 — CID 58916734

IUPAC(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(2,3-dihydroindole-1-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)N3CCc4ccccc43)cnn12
InChIInChI=1S/C35H28F2N6O5/c1-18-21-9-11-27(23(21)8-7-22(18)35(47)48)41-33(45)30-15-28(32(44)38-16-19-6-10-25(36)26(37)14-19)40-31-24(17-39-43(30)31)34(46)42-13-12-20-4-2-3-5-29(20)42/h2-8,10,14-15,17,27H,9,11-13,16H2,1H3,(H,38,44)(H,41,45)(H,47,48)/t27-/m0/s1
InChIKeyCFVYAKCAVOWPHM-MHZLTWQESA-N
MW650.64 g/mol
LogP4.56
Rot. Bonds7

About (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(2,3-dihydroindole-1-carbonyl)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-(2,3-dihydroindole-1-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 58916734) has the molecular formula C35H28F2N6O5 and a molecular weight of 650.64 g/mol. Its IUPAC name is (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(2,3-dihydroindole-1-carbonyl)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-(2,3-dihydroindole-1-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID58916734
Molecular FormulaC35H28F2N6O5
Molecular Weight650.64 g/mol
Exact Mass650.21
IUPAC Name(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(2,3-dihydroindole-1-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)N3CCc4ccccc43)cnn12
InChIInChI=1S/C35H28F2N6O5/c1-18-21-9-11-27(23(21)8-7-22(18)35(47)48)41-33(45)30-15-28(32(44)38-16-19-6-10-25(36)26(37)14-19)40-31-24(17-39-43(30)31)34(46)42-13-12-20-4-2-3-5-29(20)42/h2-8,10,14-15,17,27H,9,11-13,16H2,1H3,(H,38,44)(H,41,45)(H,47,48)/t27-/m0/s1
InChIKeyCFVYAKCAVOWPHM-MHZLTWQESA-N
XLogP4.56
TPSA146.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.64
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(2,3-dihydroindole-1-carbonyl)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-(2,3-dihydroindole-1-carbonyl)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-(2,3-dihydroindole-1-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 58916734) is (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(2,3-dihydroindole-1-carbonyl)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-(2,3-dihydroindole-1-carbonyl)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-(2,3-dihydroindole-1-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)N3CCc4ccccc43)cnn12.
What is the InChIKey of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(2,3-dihydroindole-1-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is CFVYAKCAVOWPHM-MHZLTWQESA-N. The full InChI is InChI=1S/C35H28F2N6O5/c1-18-21-9-11-27(23(21)8-7-22(18)35(47)48)41-33(45)30-15-28(32(44)38-16-19-6-10-25(36)26(37)14-19)40-31-24(17-39-43(30)31)34(46)42-13-12-20-4-2-3-5-29(20)42/h2-8,10,14-15,17,27H,9,11-13,16H2,1H3,(H,38,44)(H,41,45)(H,47,48)/t27-/m0/s1.
What are the key properties of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(2,3-dihydroindole-1-carbonyl)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-(2,3-dihydroindole-1-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 650.64 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(2,3-dihydroindole-1-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 58916734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).