(1S)-1-[[8-[(2-chlorophenyl)carbamoyl]-2-(methylcarbamoyl)pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C28H26ClN5O4 — CID 25055080

IUPAC(1S)-1-[[8-[(2-chlorophenyl)carbamoyl]-2-(methylcarbamoyl)pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCNC(=O)c1cc(CN[C@H]2CCc3c2ccc(C(=O)O)c3C)n2ccc(C(=O)Nc3ccccc3Cl)c2n1
InChIInChI=1S/C28H26ClN5O4/c1-15-17-9-10-22(19(17)8-7-18(15)28(37)38)31-14-16-13-24(27(36)30-2)32-25-20(11-12-34(16)25)26(35)33-23-6-4-3-5-21(23)29/h3-8,11-13,22,31H,9-10,14H2,1-2H3,(H,30,36)(H,33,35)(H,37,38)/t22-/m0/s1
InChIKeyLLLZXKBKNDGHEI-QFIPXVFZSA-N
MW532.00 g/mol
LogP4.38
Rot. Bonds7

About (1S)-1-[[8-[(2-chlorophenyl)carbamoyl]-2-(methylcarbamoyl)pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[8-[(2-chlorophenyl)carbamoyl]-2-(methylcarbamoyl)pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 25055080) has the molecular formula C28H26ClN5O4 and a molecular weight of 532.00 g/mol. Its IUPAC name is (1S)-1-[[8-[(2-chlorophenyl)carbamoyl]-2-(methylcarbamoyl)pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[8-[(2-chlorophenyl)carbamoyl]-2-(methylcarbamoyl)pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID25055080
Molecular FormulaC28H26ClN5O4
Molecular Weight532.00 g/mol
Exact Mass531.17
IUPAC Name(1S)-1-[[8-[(2-chlorophenyl)carbamoyl]-2-(methylcarbamoyl)pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCNC(=O)c1cc(CN[C@H]2CCc3c2ccc(C(=O)O)c3C)n2ccc(C(=O)Nc3ccccc3Cl)c2n1
InChIInChI=1S/C28H26ClN5O4/c1-15-17-9-10-22(19(17)8-7-18(15)28(37)38)31-14-16-13-24(27(36)30-2)32-25-20(11-12-34(16)25)26(35)33-23-6-4-3-5-21(23)29/h3-8,11-13,22,31H,9-10,14H2,1-2H3,(H,30,36)(H,33,35)(H,37,38)/t22-/m0/s1
InChIKeyLLLZXKBKNDGHEI-QFIPXVFZSA-N
XLogP4.38
TPSA124.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.00
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1S)-1-[[8-[(2-chlorophenyl)carbamoyl]-2-(methylcarbamoyl)pyrrolo[1,2-a]pyrimidin-4-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-[[8-[(2-chlorophenyl)carbamoyl]-2-(methylcarbamoyl)pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[8-[(2-chlorophenyl)carbamoyl]-2-(methylcarbamoyl)pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 25055080) is (1S)-1-[[8-[(2-chlorophenyl)carbamoyl]-2-(methylcarbamoyl)pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[8-[(2-chlorophenyl)carbamoyl]-2-(methylcarbamoyl)pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[8-[(2-chlorophenyl)carbamoyl]-2-(methylcarbamoyl)pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is CNC(=O)c1cc(CN[C@H]2CCc3c2ccc(C(=O)O)c3C)n2ccc(C(=O)Nc3ccccc3Cl)c2n1.
What is the InChIKey of (1S)-1-[[8-[(2-chlorophenyl)carbamoyl]-2-(methylcarbamoyl)pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is LLLZXKBKNDGHEI-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H26ClN5O4/c1-15-17-9-10-22(19(17)8-7-18(15)28(37)38)31-14-16-13-24(27(36)30-2)32-25-20(11-12-34(16)25)26(35)33-23-6-4-3-5-21(23)29/h3-8,11-13,22,31H,9-10,14H2,1-2H3,(H,30,36)(H,33,35)(H,37,38)/t22-/m0/s1.
What are the key properties of (1S)-1-[[8-[(2-chlorophenyl)carbamoyl]-2-(methylcarbamoyl)pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[8-[(2-chlorophenyl)carbamoyl]-2-(methylcarbamoyl)pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 532.00 g/mol, XLogP of 4.38, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[8-[(2-chlorophenyl)carbamoyl]-2-(methylcarbamoyl)pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 25055080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).