methane;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl]methanamine;dihydrochloride

C29H32Cl2F3N7O5 — CID 159107925

IUPACmethane;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl]methanamine;dihydrochloride
SMILESC.C=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)O)nc2ncnn12.Cl.Cl.NCc1cccc(C(F)(F)F)n1
InChIInChI=1S/C21H19N5O5.C7H7F3N2.CH4.2ClH/c1-3-8-31-20(30)13-4-5-14-12(11(13)2)6-7-15(14)24-18(27)17-9-16(19(28)29)25-21-22-10-23-26(17)21;8-7(9,10)6-3-1-2-5(4-11)12-6;;;/h3-5,9-10,15H,1,6-8H2,2H3,(H,24,27)(H,28,29);1-3H,4,11H2;1H4;2*1H/t15-;;;;/m0..../s1
InChIKeyIZDIYDANSYCSGT-FWELSTJRSA-N
MW686.52 g/mol
LogP4.93
Rot. Bonds7

About methane;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl]methanamine;dihydrochloride

methane;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl]methanamine;dihydrochloride (PubChem CID 159107925) has the molecular formula C29H32Cl2F3N7O5 and a molecular weight of 686.52 g/mol. Its IUPAC name is methane;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl]methanamine;dihydrochloride.

Molecular Properties

Compound Namemethane;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl]methanamine;dihydrochloride
PubChem CID159107925
Molecular FormulaC29H32Cl2F3N7O5
Molecular Weight686.52 g/mol
Exact Mass685.18
IUPAC Namemethane;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl]methanamine;dihydrochloride
SMILESC.C=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)O)nc2ncnn12.Cl.Cl.NCc1cccc(C(F)(F)F)n1
InChIInChI=1S/C21H19N5O5.C7H7F3N2.CH4.2ClH/c1-3-8-31-20(30)13-4-5-14-12(11(13)2)6-7-15(14)24-18(27)17-9-16(19(28)29)25-21-22-10-23-26(17)21;8-7(9,10)6-3-1-2-5(4-11)12-6;;;/h3-5,9-10,15H,1,6-8H2,2H3,(H,24,27)(H,28,29);1-3H,4,11H2;1H4;2*1H/t15-;;;;/m0..../s1
InChIKeyIZDIYDANSYCSGT-FWELSTJRSA-N
XLogP4.93
TPSA174.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.52
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methane;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl]methanamine;dihydrochloride with MolForge

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Related Compounds

(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000720
(1S)-1-[[3-fluoro-5-[[2-(trifluoromethyl)pyridin-4-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000716
(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000808
(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000810
(1S)-1-[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000900
(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
(1S)-1-[[2-chloro-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001074
(1S)-1-[[5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001168
(1S)-4-methyl-1-[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001249
(1R,2S)-1-[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001335
(1R,2S)-1-[[3-fluoro-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001336
(1S)-1-[[5-[(3-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001337

Frequently Asked Questions

What is the IUPAC name of methane;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl]methanamine;dihydrochloride?
The IUPAC name of methane;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl]methanamine;dihydrochloride (CID 159107925) is methane;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl]methanamine;dihydrochloride.
What is the SMILES notation for methane;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl]methanamine;dihydrochloride?
The canonical SMILES for methane;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl]methanamine;dihydrochloride is C.C=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)O)nc2ncnn12.Cl.Cl.NCc1cccc(C(F)(F)F)n1.
What is the InChIKey of methane;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl]methanamine;dihydrochloride?
The InChIKey is IZDIYDANSYCSGT-FWELSTJRSA-N. The full InChI is InChI=1S/C21H19N5O5.C7H7F3N2.CH4.2ClH/c1-3-8-31-20(30)13-4-5-14-12(11(13)2)6-7-15(14)24-18(27)17-9-16(19(28)29)25-21-22-10-23-26(17)21;8-7(9,10)6-3-1-2-5(4-11)12-6;;;/h3-5,9-10,15H,1,6-8H2,2H3,(H,24,27)(H,28,29);1-3H,4,11H2;1H4;2*1H/t15-;;;;/m0..../s1.
What are the key properties of methane;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl]methanamine;dihydrochloride?
methane;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl]methanamine;dihydrochloride has a molecular weight of 686.52 g/mol, XLogP of 4.93, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methane;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl]methanamine;dihydrochloride is sourced from PubChem (CID 159107925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).