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

C34H28F2N6O5 — CID 58916566

IUPAC(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[methyl(phenyl)carbamoyl]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)N(C)c3ccccc3)cnn12
InChIInChI=1S/C34H28F2N6O5/c1-18-21-11-13-27(23(21)10-9-22(18)34(46)47)40-32(44)29-15-28(31(43)37-16-19-8-12-25(35)26(36)14-19)39-30-24(17-38-42(29)30)33(45)41(2)20-6-4-3-5-7-20/h3-10,12,14-15,17,27H,11,13,16H2,1-2H3,(H,37,43)(H,40,44)(H,46,47)/t27-/m0/s1
InChIKeyUUAIAJJLSUAXCW-MHZLTWQESA-N
MW638.63 g/mol
LogP4.64
Rot. Bonds8

About (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[methyl(phenyl)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-[methyl(phenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 58916566) has the molecular formula C34H28F2N6O5 and a molecular weight of 638.63 g/mol. Its IUPAC name is (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[methyl(phenyl)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-[methyl(phenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID58916566
Molecular FormulaC34H28F2N6O5
Molecular Weight638.63 g/mol
Exact Mass638.21
IUPAC Name(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[methyl(phenyl)carbamoyl]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)N(C)c3ccccc3)cnn12
InChIInChI=1S/C34H28F2N6O5/c1-18-21-11-13-27(23(21)10-9-22(18)34(46)47)40-32(44)29-15-28(31(43)37-16-19-8-12-25(35)26(36)14-19)39-30-24(17-38-42(29)30)33(45)41(2)20-6-4-3-5-7-20/h3-10,12,14-15,17,27H,11,13,16H2,1-2H3,(H,37,43)(H,40,44)(H,46,47)/t27-/m0/s1
InChIKeyUUAIAJJLSUAXCW-MHZLTWQESA-N
XLogP4.64
TPSA146.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.63
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[methyl(phenyl)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-[methyl(phenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 58916566) is (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[methyl(phenyl)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-[methyl(phenyl)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-[methyl(phenyl)carbamoyl]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)N(C)c3ccccc3)cnn12.
What is the InChIKey of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[methyl(phenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is UUAIAJJLSUAXCW-MHZLTWQESA-N. The full InChI is InChI=1S/C34H28F2N6O5/c1-18-21-11-13-27(23(21)10-9-22(18)34(46)47)40-32(44)29-15-28(31(43)37-16-19-8-12-25(35)26(36)14-19)39-30-24(17-38-42(29)30)33(45)41(2)20-6-4-3-5-7-20/h3-10,12,14-15,17,27H,11,13,16H2,1-2H3,(H,37,43)(H,40,44)(H,46,47)/t27-/m0/s1.
What are the key properties of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[methyl(phenyl)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-[methyl(phenyl)carbamoyl]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 4.64, 8 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-[methyl(phenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 58916566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).