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

C32H27F2N7O4 — CID 25054037

IUPAC(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(pyridin-4-ylcarbamoyl)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)Nc3ccncc3)cnn12
InChIInChI=1S/C32H27F2N7O4/c1-17-21-5-7-27(23(21)4-3-22(17)32(44)45)36-15-20-13-28(31(43)37-14-18-2-6-25(33)26(34)12-18)40-29-24(16-38-41(20)29)30(42)39-19-8-10-35-11-9-19/h2-4,6,8-13,16,27,36H,5,7,14-15H2,1H3,(H,37,43)(H,44,45)(H,35,39,42)/t27-/m0/s1
InChIKeyYZQJIICGLDGWIC-MHZLTWQESA-N
MW611.61 g/mol
LogP4.37
Rot. Bonds9

About (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(pyridin-4-ylcarbamoyl)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-(pyridin-4-ylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 25054037) has the molecular formula C32H27F2N7O4 and a molecular weight of 611.61 g/mol. Its IUPAC name is (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(pyridin-4-ylcarbamoyl)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-(pyridin-4-ylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID25054037
Molecular FormulaC32H27F2N7O4
Molecular Weight611.61 g/mol
Exact Mass611.21
IUPAC Name(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(pyridin-4-ylcarbamoyl)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)Nc3ccncc3)cnn12
InChIInChI=1S/C32H27F2N7O4/c1-17-21-5-7-27(23(21)4-3-22(17)32(44)45)36-15-20-13-28(31(43)37-14-18-2-6-25(33)26(34)12-18)40-29-24(16-38-41(20)29)30(42)39-19-8-10-35-11-9-19/h2-4,6,8-13,16,27,36H,5,7,14-15H2,1H3,(H,37,43)(H,44,45)(H,35,39,42)/t27-/m0/s1
InChIKeyYZQJIICGLDGWIC-MHZLTWQESA-N
XLogP4.37
TPSA150.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.61
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(pyridin-4-ylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-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-(pyridin-4-ylcarbamoyl)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-(pyridin-4-ylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 25054037) is (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(pyridin-4-ylcarbamoyl)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-(pyridin-4-ylcarbamoyl)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-(pyridin-4-ylcarbamoyl)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)Nc3ccncc3)cnn12.
What is the InChIKey of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(pyridin-4-ylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is YZQJIICGLDGWIC-MHZLTWQESA-N. The full InChI is InChI=1S/C32H27F2N7O4/c1-17-21-5-7-27(23(21)4-3-22(17)32(44)45)36-15-20-13-28(31(43)37-14-18-2-6-25(33)26(34)12-18)40-29-24(16-38-41(20)29)30(42)39-19-8-10-35-11-9-19/h2-4,6,8-13,16,27,36H,5,7,14-15H2,1H3,(H,37,43)(H,44,45)(H,35,39,42)/t27-/m0/s1.
What are the key properties of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(pyridin-4-ylcarbamoyl)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-(pyridin-4-ylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 611.61 g/mol, XLogP of 4.37, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(pyridin-4-ylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 25054037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).