3-[[(3S)-1-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]-methylamino]propanoic acid;methane

C30H38ClF4N7O2S — CID 160930003

IUPAC3-[[(3S)-1-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]-methylamino]propanoic acid;methane
SMILESC.C[C@@H]1CC[C@@H](C)N1Cc1sc(Nc2ncnc(N3CC[C@H](N(C)CCC(=O)O)C3)c2F)nc1-c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C29H34ClF4N7O2S.CH4/c1-16-4-5-17(2)41(16)14-22-25(18-10-19(29(32,33)34)12-20(30)11-18)37-28(44-22)38-26-24(31)27(36-15-35-26)40-9-6-21(13-40)39(3)8-7-23(42)43;/h10-12,15-17,21H,4-9,13-14H2,1-3H3,(H,42,43)(H,35,36,37,38);1H4/t16-,17-,21+;/m1./s1
InChIKeySTDGBCMHPFAMJN-KQQPGECVSA-N
MW672.19 g/mol
LogP7.15
Rot. Bonds10

About 3-[[(3S)-1-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]-methylamino]propanoic acid;methane

3-[[(3S)-1-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]-methylamino]propanoic acid;methane (PubChem CID 160930003) has the molecular formula C30H38ClF4N7O2S and a molecular weight of 672.19 g/mol. Its IUPAC name is 3-[[(3S)-1-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]-methylamino]propanoic acid;methane.

Molecular Properties

Compound Name3-[[(3S)-1-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]-methylamino]propanoic acid;methane
PubChem CID160930003
Molecular FormulaC30H38ClF4N7O2S
Molecular Weight672.19 g/mol
Exact Mass671.24
IUPAC Name3-[[(3S)-1-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]-methylamino]propanoic acid;methane
SMILESC.C[C@@H]1CC[C@@H](C)N1Cc1sc(Nc2ncnc(N3CC[C@H](N(C)CCC(=O)O)C3)c2F)nc1-c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C29H34ClF4N7O2S.CH4/c1-16-4-5-17(2)41(16)14-22-25(18-10-19(29(32,33)34)12-20(30)11-18)37-28(44-22)38-26-24(31)27(36-15-35-26)40-9-6-21(13-40)39(3)8-7-23(42)43;/h10-12,15-17,21H,4-9,13-14H2,1-3H3,(H,42,43)(H,35,36,37,38);1H4/t16-,17-,21+;/m1./s1
InChIKeySTDGBCMHPFAMJN-KQQPGECVSA-N
XLogP7.15
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.19
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[[(3S)-1-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]-methylamino]propanoic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]-methylamino]propanoic acid;methane?
The IUPAC name of 3-[[(3S)-1-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]-methylamino]propanoic acid;methane (CID 160930003) is 3-[[(3S)-1-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]-methylamino]propanoic acid;methane.
What is the SMILES notation for 3-[[(3S)-1-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]-methylamino]propanoic acid;methane?
The canonical SMILES for 3-[[(3S)-1-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]-methylamino]propanoic acid;methane is C.C[C@@H]1CC[C@@H](C)N1Cc1sc(Nc2ncnc(N3CC[C@H](N(C)CCC(=O)O)C3)c2F)nc1-c1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[(3S)-1-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]-methylamino]propanoic acid;methane?
The InChIKey is STDGBCMHPFAMJN-KQQPGECVSA-N. The full InChI is InChI=1S/C29H34ClF4N7O2S.CH4/c1-16-4-5-17(2)41(16)14-22-25(18-10-19(29(32,33)34)12-20(30)11-18)37-28(44-22)38-26-24(31)27(36-15-35-26)40-9-6-21(13-40)39(3)8-7-23(42)43;/h10-12,15-17,21H,4-9,13-14H2,1-3H3,(H,42,43)(H,35,36,37,38);1H4/t16-,17-,21+;/m1./s1.
What are the key properties of 3-[[(3S)-1-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]-methylamino]propanoic acid;methane?
3-[[(3S)-1-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]-methylamino]propanoic acid;methane has a molecular weight of 672.19 g/mol, XLogP of 7.15, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]-methylamino]propanoic acid;methane is sourced from PubChem (CID 160930003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).