(2S)-2-amino-N-(5-chloro-3-fluoro-2-pyridinyl)-2-cyclopropylacetamide;tert-butyl (3S)-4-[(5-chloro-3-fluoro-2-pyridinyl)amino]-3-cyclopropyl-4-oxobutanoate;deuterioethane;sulfane;2,2,2-trifluoroacetaldehyde

C30H42Cl2F5N5O5S2 — CID 157282483

IUPAC(2S)-2-amino-N-(5-chloro-3-fluoro-2-pyridinyl)-2-cyclopropylacetamide;tert-butyl (3S)-4-[(5-chloro-3-fluoro-2-pyridinyl)amino]-3-cyclopropyl-4-oxobutanoate;deuterioethane;sulfane;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)C[C@H](C(=O)Nc1ncc(Cl)cc1F)C1CC1.N[C@H](C(=O)Nc1ncc(Cl)cc1F)C1CC1.O=CC(F)(F)F.S.S.[2H]CC
InChIInChI=1S/C16H20ClFN2O3.C10H11ClFN3O.C2HF3O.C2H6.2H2S/c1-16(2,3)23-13(21)7-11(9-4-5-9)15(22)20-14-12(18)6-10(17)8-19-14;11-6-3-7(12)9(14-4-6)15-10(16)8(13)5-1-2-5;3-2(4,5)1-6;1-2;;/h6,8-9,11H,4-5,7H2,1-3H3,(H,19,20,22);3-5,8H,1-2,13H2,(H,14,15,16);1H;1-2H3;2*1H2/t11-;8-;;;;/m00..../s1/i;;;1D;;
InChIKeyAZVDFDRNZATJIA-ITJJIGHASA-N
MW783.73 g/mol
LogP7.12
Rot. Bonds8

About (2S)-2-amino-N-(5-chloro-3-fluoro-2-pyridinyl)-2-cyclopropylacetamide;tert-butyl (3S)-4-[(5-chloro-3-fluoro-2-pyridinyl)amino]-3-cyclopropyl-4-oxobutanoate;deuterioethane;sulfane;2,2,2-trifluoroacetaldehyde

(2S)-2-amino-N-(5-chloro-3-fluoro-2-pyridinyl)-2-cyclopropylacetamide;tert-butyl (3S)-4-[(5-chloro-3-fluoro-2-pyridinyl)amino]-3-cyclopropyl-4-oxobutanoate;deuterioethane;sulfane;2,2,2-trifluoroacetaldehyde (PubChem CID 157282483) has the molecular formula C30H42Cl2F5N5O5S2 and a molecular weight of 783.73 g/mol. Its IUPAC name is (2S)-2-amino-N-(5-chloro-3-fluoro-2-pyridinyl)-2-cyclopropylacetamide;tert-butyl (3S)-4-[(5-chloro-3-fluoro-2-pyridinyl)amino]-3-cyclopropyl-4-oxobutanoate;deuterioethane;sulfane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name(2S)-2-amino-N-(5-chloro-3-fluoro-2-pyridinyl)-2-cyclopropylacetamide;tert-butyl (3S)-4-[(5-chloro-3-fluoro-2-pyridinyl)amino]-3-cyclopropyl-4-oxobutanoate;deuterioethane;sulfane;2,2,2-trifluoroacetaldehyde
PubChem CID157282483
Molecular FormulaC30H42Cl2F5N5O5S2
Molecular Weight783.73 g/mol
Exact Mass782.20
IUPAC Name(2S)-2-amino-N-(5-chloro-3-fluoro-2-pyridinyl)-2-cyclopropylacetamide;tert-butyl (3S)-4-[(5-chloro-3-fluoro-2-pyridinyl)amino]-3-cyclopropyl-4-oxobutanoate;deuterioethane;sulfane;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)C[C@H](C(=O)Nc1ncc(Cl)cc1F)C1CC1.N[C@H](C(=O)Nc1ncc(Cl)cc1F)C1CC1.O=CC(F)(F)F.S.S.[2H]CC
InChIInChI=1S/C16H20ClFN2O3.C10H11ClFN3O.C2HF3O.C2H6.2H2S/c1-16(2,3)23-13(21)7-11(9-4-5-9)15(22)20-14-12(18)6-10(17)8-19-14;11-6-3-7(12)9(14-4-6)15-10(16)8(13)5-1-2-5;3-2(4,5)1-6;1-2;;/h6,8-9,11H,4-5,7H2,1-3H3,(H,19,20,22);3-5,8H,1-2,13H2,(H,14,15,16);1H;1-2H3;2*1H2/t11-;8-;;;;/m00..../s1/i;;;1D;;
InChIKeyAZVDFDRNZATJIA-ITJJIGHASA-N
XLogP7.12
TPSA153.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.73
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-N-(5-chloro-3-fluoro-2-pyridinyl)-2-cyclopropylacetamide;tert-butyl (3S)-4-[(5-chloro-3-fluoro-2-pyridinyl)amino]-3-cyclopropyl-4-oxobutanoate;deuterioethane;sulfane;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

tert-butyl (3S)-4-[(5-chloro-3-fluoro-2-pyridinyl)amino]-3-cyclopropyl-4-oxobutanoate
CID 157282484
tert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoate
CID 70914954
N-[(4-aminocyclohexyl)methyl]-5-chloro-3-fluoropyridin-2-amine
CID 114147330
1-N-(5-chloro-3-fluoro-2-pyridinyl)-2-methylpropane-1,2-diamine
CID 79867421
2-[(5-chloro-3-fluoro-2-pyridinyl)amino]acetamide
CID 79727822
5-chloro-N-(2,2-difluoropropyl)-3-fluoropyridin-2-amine
CID 130639761
2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-N-ethylpropanamide
CID 79728652
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-cyclohexylacetate
CID 4257149
1-N-(5-chloro-3-fluoro-2-pyridinyl)-3-methylbutane-1,2-diamine
CID 79728261
2-N-(5-chloro-3-fluoro-2-pyridinyl)-2,3-dimethylbutane-1,2-diamine
CID 115311005
2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-N-propan-2-ylacetamide
CID 79727927
tert-butyl 3-[(2-chloroacetyl)-[[4-(difluoromethyl)phenyl]methyl]amino]-3-[(5-chloro-3-fluoro-2-pyridinyl)carbamoyl]cyclobutane-1-carboxylate
CID 146465156

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(5-chloro-3-fluoro-2-pyridinyl)-2-cyclopropylacetamide;tert-butyl (3S)-4-[(5-chloro-3-fluoro-2-pyridinyl)amino]-3-cyclopropyl-4-oxobutanoate;deuterioethane;sulfane;2,2,2-trifluoroacetaldehyde?
The IUPAC name of (2S)-2-amino-N-(5-chloro-3-fluoro-2-pyridinyl)-2-cyclopropylacetamide;tert-butyl (3S)-4-[(5-chloro-3-fluoro-2-pyridinyl)amino]-3-cyclopropyl-4-oxobutanoate;deuterioethane;sulfane;2,2,2-trifluoroacetaldehyde (CID 157282483) is (2S)-2-amino-N-(5-chloro-3-fluoro-2-pyridinyl)-2-cyclopropylacetamide;tert-butyl (3S)-4-[(5-chloro-3-fluoro-2-pyridinyl)amino]-3-cyclopropyl-4-oxobutanoate;deuterioethane;sulfane;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for (2S)-2-amino-N-(5-chloro-3-fluoro-2-pyridinyl)-2-cyclopropylacetamide;tert-butyl (3S)-4-[(5-chloro-3-fluoro-2-pyridinyl)amino]-3-cyclopropyl-4-oxobutanoate;deuterioethane;sulfane;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for (2S)-2-amino-N-(5-chloro-3-fluoro-2-pyridinyl)-2-cyclopropylacetamide;tert-butyl (3S)-4-[(5-chloro-3-fluoro-2-pyridinyl)amino]-3-cyclopropyl-4-oxobutanoate;deuterioethane;sulfane;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)C[C@H](C(=O)Nc1ncc(Cl)cc1F)C1CC1.N[C@H](C(=O)Nc1ncc(Cl)cc1F)C1CC1.O=CC(F)(F)F.S.S.[2H]CC.
What is the InChIKey of (2S)-2-amino-N-(5-chloro-3-fluoro-2-pyridinyl)-2-cyclopropylacetamide;tert-butyl (3S)-4-[(5-chloro-3-fluoro-2-pyridinyl)amino]-3-cyclopropyl-4-oxobutanoate;deuterioethane;sulfane;2,2,2-trifluoroacetaldehyde?
The InChIKey is AZVDFDRNZATJIA-ITJJIGHASA-N. The full InChI is InChI=1S/C16H20ClFN2O3.C10H11ClFN3O.C2HF3O.C2H6.2H2S/c1-16(2,3)23-13(21)7-11(9-4-5-9)15(22)20-14-12(18)6-10(17)8-19-14;11-6-3-7(12)9(14-4-6)15-10(16)8(13)5-1-2-5;3-2(4,5)1-6;1-2;;/h6,8-9,11H,4-5,7H2,1-3H3,(H,19,20,22);3-5,8H,1-2,13H2,(H,14,15,16);1H;1-2H3;2*1H2/t11-;8-;;;;/m00..../s1/i;;;1D;;.
What are the key properties of (2S)-2-amino-N-(5-chloro-3-fluoro-2-pyridinyl)-2-cyclopropylacetamide;tert-butyl (3S)-4-[(5-chloro-3-fluoro-2-pyridinyl)amino]-3-cyclopropyl-4-oxobutanoate;deuterioethane;sulfane;2,2,2-trifluoroacetaldehyde?
(2S)-2-amino-N-(5-chloro-3-fluoro-2-pyridinyl)-2-cyclopropylacetamide;tert-butyl (3S)-4-[(5-chloro-3-fluoro-2-pyridinyl)amino]-3-cyclopropyl-4-oxobutanoate;deuterioethane;sulfane;2,2,2-trifluoroacetaldehyde has a molecular weight of 783.73 g/mol, XLogP of 7.12, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(5-chloro-3-fluoro-2-pyridinyl)-2-cyclopropylacetamide;tert-butyl (3S)-4-[(5-chloro-3-fluoro-2-pyridinyl)amino]-3-cyclopropyl-4-oxobutanoate;deuterioethane;sulfane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157282483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).