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

C28H23FN4O4S — CID 58687122

IUPAC(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-thiophen-3-ylpyrimidine-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(-c3ccsc3)n2)ccc1F
InChIInChI=1S/C28H23FN4O4S/c1-15-10-16(2-6-21(15)29)13-30-26(34)23-12-24(32-25(31-23)19-8-9-38-14-19)27(35)33-22-7-4-17-11-18(28(36)37)3-5-20(17)22/h2-3,5-6,8-12,14,22H,4,7,13H2,1H3,(H,30,34)(H,33,35)(H,36,37)/t22-/m0/s1
InChIKeyCDCURCOEEOQTTI-QFIPXVFZSA-N
MW530.58 g/mol
LogP4.70
Rot. Bonds7

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

(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-thiophen-3-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 58687122) has the molecular formula C28H23FN4O4S and a molecular weight of 530.58 g/mol. Its IUPAC name is (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-thiophen-3-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-thiophen-3-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID58687122
Molecular FormulaC28H23FN4O4S
Molecular Weight530.58 g/mol
Exact Mass530.14
IUPAC Name(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-thiophen-3-ylpyrimidine-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(-c3ccsc3)n2)ccc1F
InChIInChI=1S/C28H23FN4O4S/c1-15-10-16(2-6-21(15)29)13-30-26(34)23-12-24(32-25(31-23)19-8-9-38-14-19)27(35)33-22-7-4-17-11-18(28(36)37)3-5-20(17)22/h2-3,5-6,8-12,14,22H,4,7,13H2,1H3,(H,30,34)(H,33,35)(H,36,37)/t22-/m0/s1
InChIKeyCDCURCOEEOQTTI-QFIPXVFZSA-N
XLogP4.70
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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
4-[2-[[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
CID 152596948
(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]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11532443
(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-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11583484
(1S)-1-[[6-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11592134
(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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-thiophen-3-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-thiophen-3-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 58687122) is (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-thiophen-3-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-thiophen-3-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-thiophen-3-ylpyrimidine-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(-c3ccsc3)n2)ccc1F.
What is the InChIKey of (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-thiophen-3-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is CDCURCOEEOQTTI-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H23FN4O4S/c1-15-10-16(2-6-21(15)29)13-30-26(34)23-12-24(32-25(31-23)19-8-9-38-14-19)27(35)33-22-7-4-17-11-18(28(36)37)3-5-20(17)22/h2-3,5-6,8-12,14,22H,4,7,13H2,1H3,(H,30,34)(H,33,35)(H,36,37)/t22-/m0/s1.
What are the key properties of (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-thiophen-3-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-thiophen-3-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 530.58 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-thiophen-3-ylpyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 58687122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).