(1S)-1-[[2-(1-benzothiophen-3-yl)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

C32H25FN4O4S — CID 58687024

IUPAC(1S)-1-[[2-(1-benzothiophen-3-yl)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)nc(-c3csc4ccccc34)n2)ccc1F
InChIInChI=1S/C32H25FN4O4S/c1-17-12-18(6-10-24(17)33)15-34-30(38)26-14-27(36-29(35-26)23-16-42-28-5-3-2-4-22(23)28)31(39)37-25-11-8-19-13-20(32(40)41)7-9-21(19)25/h2-7,9-10,12-14,16,25H,8,11,15H2,1H3,(H,34,38)(H,37,39)(H,40,41)/t25-/m0/s1
InChIKeyUNJQUIWXBCOJLA-VWLOTQADSA-N
MW580.64 g/mol
LogP5.85
Rot. Bonds7

About (1S)-1-[[2-(1-benzothiophen-3-yl)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[2-(1-benzothiophen-3-yl)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 58687024) has the molecular formula C32H25FN4O4S and a molecular weight of 580.64 g/mol. Its IUPAC name is (1S)-1-[[2-(1-benzothiophen-3-yl)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[2-(1-benzothiophen-3-yl)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID58687024
Molecular FormulaC32H25FN4O4S
Molecular Weight580.64 g/mol
Exact Mass580.16
IUPAC Name(1S)-1-[[2-(1-benzothiophen-3-yl)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)nc(-c3csc4ccccc34)n2)ccc1F
InChIInChI=1S/C32H25FN4O4S/c1-17-12-18(6-10-24(17)33)15-34-30(38)26-14-27(36-29(35-26)23-16-42-28-5-3-2-4-22(23)28)31(39)37-25-11-8-19-13-20(32(40)41)7-9-21(19)25/h2-7,9-10,12-14,16,25H,8,11,15H2,1H3,(H,34,38)(H,37,39)(H,40,41)/t25-/m0/s1
InChIKeyUNJQUIWXBCOJLA-VWLOTQADSA-N
XLogP5.85
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S)-1-[[2-(1-benzothiophen-3-yl)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid with MolForge

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Related Compounds

US11839613, Example 414
CID 135380798
US11839613, Example 389
CID 135380799
US11839613, Example 413
CID 135382055
US11839613, Example 378
CID 135382425
(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11510970
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11511291
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11547715
(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11698612
(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000984
1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(2-amino-2-oxoethyl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25006377
5-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid
CID 25007609
(1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58686270

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[2-(1-benzothiophen-3-yl)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[2-(1-benzothiophen-3-yl)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 58687024) is (1S)-1-[[2-(1-benzothiophen-3-yl)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[2-(1-benzothiophen-3-yl)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[2-(1-benzothiophen-3-yl)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)nc(-c3csc4ccccc34)n2)ccc1F.
What is the InChIKey of (1S)-1-[[2-(1-benzothiophen-3-yl)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is UNJQUIWXBCOJLA-VWLOTQADSA-N. The full InChI is InChI=1S/C32H25FN4O4S/c1-17-12-18(6-10-24(17)33)15-34-30(38)26-14-27(36-29(35-26)23-16-42-28-5-3-2-4-22(23)28)31(39)37-25-11-8-19-13-20(32(40)41)7-9-21(19)25/h2-7,9-10,12-14,16,25H,8,11,15H2,1H3,(H,34,38)(H,37,39)(H,40,41)/t25-/m0/s1.
What are the key properties of (1S)-1-[[2-(1-benzothiophen-3-yl)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[2-(1-benzothiophen-3-yl)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 580.64 g/mol, XLogP of 5.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[2-(1-benzothiophen-3-yl)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 58687024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).