(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C33H28F2N6O4 — CID 25054039

IUPAC(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NCc1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)Nc3ccccc3)cnn12
InChIInChI=1S/C33H28F2N6O4/c1-18-22-10-12-28(24(22)9-8-23(18)33(44)45)36-16-21-14-29(32(43)37-15-19-7-11-26(34)27(35)13-19)40-30-25(17-38-41(21)30)31(42)39-20-5-3-2-4-6-20/h2-9,11,13-14,17,28,36H,10,12,15-16H2,1H3,(H,37,43)(H,39,42)(H,44,45)/t28-/m0/s1
InChIKeyBBKCURQYRPGIJK-NDEPHWFRSA-N
MW610.62 g/mol
LogP4.97
Rot. Bonds9

About (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 25054039) has the molecular formula C33H28F2N6O4 and a molecular weight of 610.62 g/mol. Its IUPAC name is (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID25054039
Molecular FormulaC33H28F2N6O4
Molecular Weight610.62 g/mol
Exact Mass610.21
IUPAC Name(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NCc1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)Nc3ccccc3)cnn12
InChIInChI=1S/C33H28F2N6O4/c1-18-22-10-12-28(24(22)9-8-23(18)33(44)45)36-16-21-14-29(32(43)37-15-19-7-11-26(34)27(35)13-19)40-30-25(17-38-41(21)30)31(42)39-20-5-3-2-4-6-20/h2-9,11,13-14,17,28,36H,10,12,15-16H2,1H3,(H,37,43)(H,39,42)(H,44,45)/t28-/m0/s1
InChIKeyBBKCURQYRPGIJK-NDEPHWFRSA-N
XLogP4.97
TPSA137.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.62
LogP ≤ 54.97
H-Bond Donors ≤ 54
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-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 25054039) is (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2NCc1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)Nc3ccccc3)cnn12.
What is the InChIKey of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is BBKCURQYRPGIJK-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H28F2N6O4/c1-18-22-10-12-28(24(22)9-8-23(18)33(44)45)36-16-21-14-29(32(43)37-15-19-7-11-26(34)27(35)13-19)40-30-25(17-38-41(21)30)31(42)39-20-5-3-2-4-6-20/h2-9,11,13-14,17,28,36H,10,12,15-16H2,1H3,(H,37,43)(H,39,42)(H,44,45)/t28-/m0/s1.
What are the key properties of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 610.62 g/mol, XLogP of 4.97, 9 rotatable bonds, 4 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-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 25054039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).