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

C29H25F3N8O3 — CID 58981213

IUPACmethyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate
SMILESCNc1nccc(-c2cc3cc(C(=O)N[C@@H](CN(c4ccccc4)c4nccc(C(F)(F)F)n4)C(=O)OC)ccc3[nH]2)n1
InChIInChI=1S/C29H25F3N8O3/c1-33-27-34-12-10-21(38-27)22-15-18-14-17(8-9-20(18)36-22)25(41)37-23(26(42)43-2)16-40(19-6-4-3-5-7-19)28-35-13-11-24(39-28)29(30,31)32/h3-15,23,36H,16H2,1-2H3,(H,37,41)(H,33,34,38)/t23-/m0/s1
InChIKeyXHJUETXZJCSECM-QHCPKHFHSA-N
MW590.57 g/mol
LogP4.59
Rot. Bonds9

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

methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate (PubChem CID 58981213) has the molecular formula C29H25F3N8O3 and a molecular weight of 590.57 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate
PubChem CID58981213
Molecular FormulaC29H25F3N8O3
Molecular Weight590.57 g/mol
Exact Mass590.20
IUPAC Namemethyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate
SMILESCNc1nccc(-c2cc3cc(C(=O)N[C@@H](CN(c4ccccc4)c4nccc(C(F)(F)F)n4)C(=O)OC)ccc3[nH]2)n1
InChIInChI=1S/C29H25F3N8O3/c1-33-27-34-12-10-21(38-27)22-15-18-14-17(8-9-20(18)36-22)25(41)37-23(26(42)43-2)16-40(19-6-4-3-5-7-19)28-35-13-11-24(39-28)29(30,31)32/h3-15,23,36H,16H2,1-2H3,(H,37,41)(H,33,34,38)/t23-/m0/s1
InChIKeyXHJUETXZJCSECM-QHCPKHFHSA-N
XLogP4.59
TPSA138.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.57
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate?
The IUPAC name of methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate (CID 58981213) is methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate?
The canonical SMILES for methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate is CNc1nccc(-c2cc3cc(C(=O)N[C@@H](CN(c4ccccc4)c4nccc(C(F)(F)F)n4)C(=O)OC)ccc3[nH]2)n1.
What is the InChIKey of methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate?
The InChIKey is XHJUETXZJCSECM-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H25F3N8O3/c1-33-27-34-12-10-21(38-27)22-15-18-14-17(8-9-20(18)36-22)25(41)37-23(26(42)43-2)16-40(19-6-4-3-5-7-19)28-35-13-11-24(39-28)29(30,31)32/h3-15,23,36H,16H2,1-2H3,(H,37,41)(H,33,34,38)/t23-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate?
methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate has a molecular weight of 590.57 g/mol, XLogP of 4.59, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate is sourced from PubChem (CID 58981213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).