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

C30H24F2N8O5 — CID 58916664

IUPAC(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(1H-pyrazol-5-ylcarbamoyl)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)Nc3ccn[nH]3)cnn12
InChIInChI=1S/C30H24F2N8O5/c1-14-16-5-7-22(18(16)4-3-17(14)30(44)45)37-29(43)24-11-23(28(42)33-12-15-2-6-20(31)21(32)10-15)36-26-19(13-35-40(24)26)27(41)38-25-8-9-34-39-25/h2-4,6,8-11,13,22H,5,7,12H2,1H3,(H,33,42)(H,37,43)(H,44,45)(H2,34,38,39,41)/t22-/m0/s1
InChIKeyFJEZQJHCQYFCJJ-QFIPXVFZSA-N
MW614.57 g/mol
LogP3.34
Rot. Bonds8

About (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(1H-pyrazol-5-ylcarbamoyl)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-(1H-pyrazol-5-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 58916664) has the molecular formula C30H24F2N8O5 and a molecular weight of 614.57 g/mol. Its IUPAC name is (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(1H-pyrazol-5-ylcarbamoyl)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-(1H-pyrazol-5-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID58916664
Molecular FormulaC30H24F2N8O5
Molecular Weight614.57 g/mol
Exact Mass614.18
IUPAC Name(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(1H-pyrazol-5-ylcarbamoyl)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)Nc3ccn[nH]3)cnn12
InChIInChI=1S/C30H24F2N8O5/c1-14-16-5-7-22(18(16)4-3-17(14)30(44)45)37-29(43)24-11-23(28(42)33-12-15-2-6-20(31)21(32)10-15)36-26-19(13-35-40(24)26)27(41)38-25-8-9-34-39-25/h2-4,6,8-11,13,22H,5,7,12H2,1H3,(H,33,42)(H,37,43)(H,44,45)(H2,34,38,39,41)/t22-/m0/s1
InChIKeyFJEZQJHCQYFCJJ-QFIPXVFZSA-N
XLogP3.34
TPSA183.47 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.57
LogP ≤ 53.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(1H-pyrazol-5-ylcarbamoyl)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-(1H-pyrazol-5-ylcarbamoyl)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-(1H-pyrazol-5-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 58916664) is (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(1H-pyrazol-5-ylcarbamoyl)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-(1H-pyrazol-5-ylcarbamoyl)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-(1H-pyrazol-5-ylcarbamoyl)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)Nc3ccn[nH]3)cnn12.
What is the InChIKey of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(1H-pyrazol-5-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is FJEZQJHCQYFCJJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H24F2N8O5/c1-14-16-5-7-22(18(16)4-3-17(14)30(44)45)37-29(43)24-11-23(28(42)33-12-15-2-6-20(31)21(32)10-15)36-26-19(13-35-40(24)26)27(41)38-25-8-9-34-39-25/h2-4,6,8-11,13,22H,5,7,12H2,1H3,(H,33,42)(H,37,43)(H,44,45)(H2,34,38,39,41)/t22-/m0/s1.
What are the key properties of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(1H-pyrazol-5-ylcarbamoyl)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-(1H-pyrazol-5-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 614.57 g/mol, XLogP of 3.34, 8 rotatable bonds, 5 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-(1H-pyrazol-5-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 58916664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).