(2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoic acid

C28H23F3N8O3 — CID 10460782

IUPAC(2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoic acid
SMILESCNc1nccc(-c2cc3cc(C(=O)N[C@@H](CN(c4ccccc4)c4nccc(C(F)(F)F)n4)C(=O)O)ccc3[nH]2)n1
InChIInChI=1S/C28H23F3N8O3/c1-32-26-33-11-9-20(37-26)21-14-17-13-16(7-8-19(17)35-21)24(40)36-22(25(41)42)15-39(18-5-3-2-4-6-18)27-34-12-10-23(38-27)28(29,30)31/h2-14,22,35H,15H2,1H3,(H,36,40)(H,41,42)(H,32,33,37)/t22-/m0/s1
InChIKeyQTMQRWPEJWOKKV-QFIPXVFZSA-N
MW576.54 g/mol
LogP4.50
Rot. Bonds9

About (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoic acid

(2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoic acid (PubChem CID 10460782) has the molecular formula C28H23F3N8O3 and a molecular weight of 576.54 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoic acid
PubChem CID10460782
Molecular FormulaC28H23F3N8O3
Molecular Weight576.54 g/mol
Exact Mass576.18
IUPAC Name(2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoic acid
SMILESCNc1nccc(-c2cc3cc(C(=O)N[C@@H](CN(c4ccccc4)c4nccc(C(F)(F)F)n4)C(=O)O)ccc3[nH]2)n1
InChIInChI=1S/C28H23F3N8O3/c1-32-26-33-11-9-20(37-26)21-14-17-13-16(7-8-19(17)35-21)24(40)36-22(25(41)42)15-39(18-5-3-2-4-6-18)27-34-12-10-23(38-27)28(29,30)31/h2-14,22,35H,15H2,1H3,(H,36,40)(H,41,42)(H,32,33,37)/t22-/m0/s1
InChIKeyQTMQRWPEJWOKKV-QFIPXVFZSA-N
XLogP4.50
TPSA149.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.54
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoic acid?
The IUPAC name of (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoic acid (CID 10460782) is (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoic acid?
The canonical SMILES for (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoic acid is CNc1nccc(-c2cc3cc(C(=O)N[C@@H](CN(c4ccccc4)c4nccc(C(F)(F)F)n4)C(=O)O)ccc3[nH]2)n1.
What is the InChIKey of (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoic acid?
The InChIKey is QTMQRWPEJWOKKV-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H23F3N8O3/c1-32-26-33-11-9-20(37-26)21-14-17-13-16(7-8-19(17)35-21)24(40)36-22(25(41)42)15-39(18-5-3-2-4-6-18)27-34-12-10-23(38-27)28(29,30)31/h2-14,22,35H,15H2,1H3,(H,36,40)(H,41,42)(H,32,33,37)/t22-/m0/s1.
What are the key properties of (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoic acid?
(2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoic acid has a molecular weight of 576.54 g/mol, XLogP of 4.50, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoic acid is sourced from PubChem (CID 10460782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).