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

C34H28F2N6O5 — CID 58916585

IUPAC(1S)-1-[[3-(benzylcarbamoyl)-5-[(3,4-difluorophenyl)methylcarbamoyl]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)NCc3ccccc3)cnn12
InChIInChI=1S/C34H28F2N6O5/c1-18-21-10-12-27(23(21)9-8-22(18)34(46)47)41-33(45)29-14-28(32(44)38-16-20-7-11-25(35)26(36)13-20)40-30-24(17-39-42(29)30)31(43)37-15-19-5-3-2-4-6-19/h2-9,11,13-14,17,27H,10,12,15-16H2,1H3,(H,37,43)(H,38,44)(H,41,45)(H,46,47)/t27-/m0/s1
InChIKeyPEXOZLBIXJHXOT-MHZLTWQESA-N
MW638.63 g/mol
LogP4.29
Rot. Bonds9

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

(1S)-1-[[3-(benzylcarbamoyl)-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 58916585) has the molecular formula C34H28F2N6O5 and a molecular weight of 638.63 g/mol. Its IUPAC name is (1S)-1-[[3-(benzylcarbamoyl)-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[3-(benzylcarbamoyl)-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID58916585
Molecular FormulaC34H28F2N6O5
Molecular Weight638.63 g/mol
Exact Mass638.21
IUPAC Name(1S)-1-[[3-(benzylcarbamoyl)-5-[(3,4-difluorophenyl)methylcarbamoyl]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)NCc3ccccc3)cnn12
InChIInChI=1S/C34H28F2N6O5/c1-18-21-10-12-27(23(21)9-8-22(18)34(46)47)41-33(45)29-14-28(32(44)38-16-20-7-11-25(35)26(36)13-20)40-30-24(17-39-42(29)30)31(43)37-15-19-5-3-2-4-6-19/h2-9,11,13-14,17,27H,10,12,15-16H2,1H3,(H,37,43)(H,38,44)(H,41,45)(H,46,47)/t27-/m0/s1
InChIKeyPEXOZLBIXJHXOT-MHZLTWQESA-N
XLogP4.29
TPSA154.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.63
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[3-(benzylcarbamoyl)-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[3-(benzylcarbamoyl)-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 58916585) is (1S)-1-[[3-(benzylcarbamoyl)-5-[(3,4-difluorophenyl)methylcarbamoyl]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-[[3-(benzylcarbamoyl)-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[3-(benzylcarbamoyl)-5-[(3,4-difluorophenyl)methylcarbamoyl]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)NCc3ccccc3)cnn12.
What is the InChIKey of (1S)-1-[[3-(benzylcarbamoyl)-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is PEXOZLBIXJHXOT-MHZLTWQESA-N. The full InChI is InChI=1S/C34H28F2N6O5/c1-18-21-10-12-27(23(21)9-8-22(18)34(46)47)41-33(45)29-14-28(32(44)38-16-20-7-11-25(35)26(36)13-20)40-30-24(17-39-42(29)30)31(43)37-15-19-5-3-2-4-6-19/h2-9,11,13-14,17,27H,10,12,15-16H2,1H3,(H,37,43)(H,38,44)(H,41,45)(H,46,47)/t27-/m0/s1.
What are the key properties of (1S)-1-[[3-(benzylcarbamoyl)-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[3-(benzylcarbamoyl)-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 638.63 g/mol, XLogP of 4.29, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[3-(benzylcarbamoyl)-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 58916585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).