2-[6-(2-amino-1-cyclopropylethyl)-2-(3-chloro-4-fluorophenyl)-3-methyl-4-pyridinyl]propan-1-ol;2-(cyclopropyliminomethyl)-6-methoxy-4-methylaniline;formaldehyde;formamide

C34H45ClFN5O4 — CID 169240953

IUPAC2-[6-(2-amino-1-cyclopropylethyl)-2-(3-chloro-4-fluorophenyl)-3-methyl-4-pyridinyl]propan-1-ol;2-(cyclopropyliminomethyl)-6-methoxy-4-methylaniline;formaldehyde;formamide
SMILESC=O.COc1cc(C)cc(/C=N/C2CC2)c1N.Cc1c(C(C)CO)cc(C(CN)C2CC2)nc1-c1ccc(F)c(Cl)c1.NC=O
InChIInChI=1S/C20H24ClFN2O.C12H16N2O.CH3NO.CH2O/c1-11(10-25)15-8-19(16(9-23)13-3-4-13)24-20(12(15)2)14-5-6-18(22)17(21)7-14;1-8-5-9(7-14-10-3-4-10)12(13)11(6-8)15-2;2-1-3;1-2/h5-8,11,13,16,25H,3-4,9-10,23H2,1-2H3;5-7,10H,3-4,13H2,1-2H3;1H,(H2,2,3);1H2/b;14-7+;;
InChIKeyFUFGYXYBYMBHIE-LPYZGNQHSA-N
MW642.22 g/mol
LogP5.48
Rot. Bonds9

About 2-[6-(2-amino-1-cyclopropylethyl)-2-(3-chloro-4-fluorophenyl)-3-methyl-4-pyridinyl]propan-1-ol;2-(cyclopropyliminomethyl)-6-methoxy-4-methylaniline;formaldehyde;formamide

2-[6-(2-amino-1-cyclopropylethyl)-2-(3-chloro-4-fluorophenyl)-3-methyl-4-pyridinyl]propan-1-ol;2-(cyclopropyliminomethyl)-6-methoxy-4-methylaniline;formaldehyde;formamide (PubChem CID 169240953) has the molecular formula C34H45ClFN5O4 and a molecular weight of 642.22 g/mol. Its IUPAC name is 2-[6-(2-amino-1-cyclopropylethyl)-2-(3-chloro-4-fluorophenyl)-3-methyl-4-pyridinyl]propan-1-ol;2-(cyclopropyliminomethyl)-6-methoxy-4-methylaniline;formaldehyde;formamide.

Molecular Properties

Compound Name2-[6-(2-amino-1-cyclopropylethyl)-2-(3-chloro-4-fluorophenyl)-3-methyl-4-pyridinyl]propan-1-ol;2-(cyclopropyliminomethyl)-6-methoxy-4-methylaniline;formaldehyde;formamide
PubChem CID169240953
Molecular FormulaC34H45ClFN5O4
Molecular Weight642.22 g/mol
Exact Mass641.31
IUPAC Name2-[6-(2-amino-1-cyclopropylethyl)-2-(3-chloro-4-fluorophenyl)-3-methyl-4-pyridinyl]propan-1-ol;2-(cyclopropyliminomethyl)-6-methoxy-4-methylaniline;formaldehyde;formamide
SMILESC=O.COc1cc(C)cc(/C=N/C2CC2)c1N.Cc1c(C(C)CO)cc(C(CN)C2CC2)nc1-c1ccc(F)c(Cl)c1.NC=O
InChIInChI=1S/C20H24ClFN2O.C12H16N2O.CH3NO.CH2O/c1-11(10-25)15-8-19(16(9-23)13-3-4-13)24-20(12(15)2)14-5-6-18(22)17(21)7-14;1-8-5-9(7-14-10-3-4-10)12(13)11(6-8)15-2;2-1-3;1-2/h5-8,11,13,16,25H,3-4,9-10,23H2,1-2H3;5-7,10H,3-4,13H2,1-2H3;1H,(H2,2,3);1H2/b;14-7+;;
InChIKeyFUFGYXYBYMBHIE-LPYZGNQHSA-N
XLogP5.48
TPSA166.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.22
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[6-(3-chloro-4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-cyclopropylethyl]-2-methoxy-6-(methyliminomethyl)aniline;(Z)-prop-1-en-1-amine
CID 156809919
4-[5-[3-[4-Amino-3-(cyclopropyliminomethyl)-5-methoxyphenyl]-1,1,1-trifluoropropan-2-yl]-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-7-yl]-2-chlorobenzonitrile;formamide
CID 164910489
4-[2-[7-[3-chloro-4-(trifluoromethyl)phenyl]-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-2-[(E)-difluoromethyliminomethyl]-6-methoxyaniline;formamide
CID 169240877
2-[6-[2-[[4-Amino-3-(cyclopropyliminomethyl)-5-methoxyphenyl]methylideneamino]-1-(5-fluorocyclohexa-2,4-dien-1-yl)ethyl]-3-fluoro-2-(2,4,5-trifluorophenyl)-4-pyridinyl]propan-2-ol
CID 169264686
2-[6-[2-[[4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxyphenyl]methylideneamino]-1-cyclohexa-2,4-dien-1-ylethyl]-2-(2,3-dichloro-4-fluorophenyl)-3-fluoro-4-pyridinyl]propan-2-ol
CID 169264748
4-[[2-Cyclopropyl-2-[4-cyclopropyl-5-fluoro-6-(4-fluorophenyl)-2-pyridinyl]ethyl]iminomethyl]-2-(cyclopropyliminomethyl)-6-methoxyaniline
CID 169264849
2-[6-[2-[[4-Amino-3-(cyclopropyliminomethyl)-5-methoxyphenyl]methylideneamino]-1-(5-fluorocyclohexa-2,4-dien-1-yl)ethyl]-2-(2,3-dichloro-4-fluorophenyl)-3-fluoro-4-pyridinyl]propan-2-ol
CID 169264977
4-[2-[6-(3-Chloro-4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-cyclopropylethyl]-2-methoxy-6-(methyliminomethyl)aniline
CID 156809920
4-[(Z)-1-[[2-[6-(5-chloro-2,4-difluorophenyl)-5-ethyl-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethyl]amino]prop-1-enyl]-2-[(E)-1-fluoroethyliminomethyl]-6-methoxyaniline
CID 169234018
N-[2-[6-[2-[2-[4-amino-3-[(E)-1-fluoroethyliminomethyl]-5-methoxyphenyl]propylamino]-1-phenylethyl]-2-(2-chloro-3,4-difluorophenyl)-3-methyl-4-pyridinyl]propyl]hydroxylamine
CID 172357648
4-[2-[1-[4-amino-3-(cyclopropyliminomethyl)-5-methoxyphenyl]ethenylamino]-1-[6-(5-chloro-2,4-difluorophenyl)-4-methyl-5-propyl-2-pyridinyl]ethyl]-1H-pyridin-2-one
CID 172357777
4-[1-[[2-[4-Butan-2-yl-6-(3-chloro-4-pyridinyl)-5-methyl-2-pyridinyl]-2-(3-fluorophenyl)ethyl]amino]ethenyl]-2-(cyclopropyliminomethyl)-6-methoxyaniline
CID 172358022

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-amino-1-cyclopropylethyl)-2-(3-chloro-4-fluorophenyl)-3-methyl-4-pyridinyl]propan-1-ol;2-(cyclopropyliminomethyl)-6-methoxy-4-methylaniline;formaldehyde;formamide?
The IUPAC name of 2-[6-(2-amino-1-cyclopropylethyl)-2-(3-chloro-4-fluorophenyl)-3-methyl-4-pyridinyl]propan-1-ol;2-(cyclopropyliminomethyl)-6-methoxy-4-methylaniline;formaldehyde;formamide (CID 169240953) is 2-[6-(2-amino-1-cyclopropylethyl)-2-(3-chloro-4-fluorophenyl)-3-methyl-4-pyridinyl]propan-1-ol;2-(cyclopropyliminomethyl)-6-methoxy-4-methylaniline;formaldehyde;formamide.
What is the SMILES notation for 2-[6-(2-amino-1-cyclopropylethyl)-2-(3-chloro-4-fluorophenyl)-3-methyl-4-pyridinyl]propan-1-ol;2-(cyclopropyliminomethyl)-6-methoxy-4-methylaniline;formaldehyde;formamide?
The canonical SMILES for 2-[6-(2-amino-1-cyclopropylethyl)-2-(3-chloro-4-fluorophenyl)-3-methyl-4-pyridinyl]propan-1-ol;2-(cyclopropyliminomethyl)-6-methoxy-4-methylaniline;formaldehyde;formamide is C=O.COc1cc(C)cc(/C=N/C2CC2)c1N.Cc1c(C(C)CO)cc(C(CN)C2CC2)nc1-c1ccc(F)c(Cl)c1.NC=O.
What is the InChIKey of 2-[6-(2-amino-1-cyclopropylethyl)-2-(3-chloro-4-fluorophenyl)-3-methyl-4-pyridinyl]propan-1-ol;2-(cyclopropyliminomethyl)-6-methoxy-4-methylaniline;formaldehyde;formamide?
The InChIKey is FUFGYXYBYMBHIE-LPYZGNQHSA-N. The full InChI is InChI=1S/C20H24ClFN2O.C12H16N2O.CH3NO.CH2O/c1-11(10-25)15-8-19(16(9-23)13-3-4-13)24-20(12(15)2)14-5-6-18(22)17(21)7-14;1-8-5-9(7-14-10-3-4-10)12(13)11(6-8)15-2;2-1-3;1-2/h5-8,11,13,16,25H,3-4,9-10,23H2,1-2H3;5-7,10H,3-4,13H2,1-2H3;1H,(H2,2,3);1H2/b;14-7+;;.
What are the key properties of 2-[6-(2-amino-1-cyclopropylethyl)-2-(3-chloro-4-fluorophenyl)-3-methyl-4-pyridinyl]propan-1-ol;2-(cyclopropyliminomethyl)-6-methoxy-4-methylaniline;formaldehyde;formamide?
2-[6-(2-amino-1-cyclopropylethyl)-2-(3-chloro-4-fluorophenyl)-3-methyl-4-pyridinyl]propan-1-ol;2-(cyclopropyliminomethyl)-6-methoxy-4-methylaniline;formaldehyde;formamide has a molecular weight of 642.22 g/mol, XLogP of 5.48, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-amino-1-cyclopropylethyl)-2-(3-chloro-4-fluorophenyl)-3-methyl-4-pyridinyl]propan-1-ol;2-(cyclopropyliminomethyl)-6-methoxy-4-methylaniline;formaldehyde;formamide is sourced from PubChem (CID 169240953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).