4-amino-N-[2-[7-(4-chloro-3-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide;formaldehyde;methanamine

C31H35ClF3N5O4 — CID 169241223

IUPAC4-amino-N-[2-[7-(4-chloro-3-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide;formaldehyde;methanamine
SMILESC=O.CN.COc1cc(C(=O)NCC(c2cc3c(c(-c4ccc(Cl)c(F)c4)n2)OCC3C)C2CC2)cc(/C=N/C(F)F)c1N
InChIInChI=1S/C29H28ClF3N4O3.CH5N.CH2O/c1-14-13-40-27-19(14)10-23(37-26(27)16-5-6-21(30)22(31)8-16)20(15-3-4-15)12-35-28(38)17-7-18(11-36-29(32)33)25(34)24(9-17)39-2;2*1-2/h5-11,14-15,20,29H,3-4,12-13,34H2,1-2H3,(H,35,38);2H2,1H3;1H2/b36-11+;;
InChIKeyUHNJWAOWDTUODA-XTXDXKPISA-N
MW634.10 g/mol
LogP5.58
Rot. Bonds9

About 4-amino-N-[2-[7-(4-chloro-3-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide;formaldehyde;methanamine

4-amino-N-[2-[7-(4-chloro-3-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide;formaldehyde;methanamine (PubChem CID 169241223) has the molecular formula C31H35ClF3N5O4 and a molecular weight of 634.10 g/mol. Its IUPAC name is 4-amino-N-[2-[7-(4-chloro-3-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide;formaldehyde;methanamine.

Molecular Properties

Compound Name4-amino-N-[2-[7-(4-chloro-3-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide;formaldehyde;methanamine
PubChem CID169241223
Molecular FormulaC31H35ClF3N5O4
Molecular Weight634.10 g/mol
Exact Mass633.23
IUPAC Name4-amino-N-[2-[7-(4-chloro-3-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide;formaldehyde;methanamine
SMILESC=O.CN.COc1cc(C(=O)NCC(c2cc3c(c(-c4ccc(Cl)c(F)c4)n2)OCC3C)C2CC2)cc(/C=N/C(F)F)c1N
InChIInChI=1S/C29H28ClF3N4O3.CH5N.CH2O/c1-14-13-40-27-19(14)10-23(37-26(27)16-5-6-21(30)22(31)8-16)20(15-3-4-15)12-35-28(38)17-7-18(11-36-29(32)33)25(34)24(9-17)39-2;2*1-2/h5-11,14-15,20,29H,3-4,12-13,34H2,1-2H3,(H,35,38);2H2,1H3;1H2/b36-11+;;
InChIKeyUHNJWAOWDTUODA-XTXDXKPISA-N
XLogP5.58
TPSA141.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.10
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 4-amino-N-[2-[7-(4-chloro-3-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide;formaldehyde;methanamine with MolForge

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Related Compounds

3-chloro-N-[2-[7-(4-chloro-3-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-8-methoxy-2-methylquinoline-6-carboxamide;formaldehyde;methanamine
CID 164910750
(3R)-7-(4-chloro-3-fluorophenyl)-5-[(1R)-2-[(3-chloro-8-methoxy-2-methylquinoline-6-carbonyl)amino]-1-cyclopropylethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 164910717
2-cyclopropyl-N-[1-[2-(difluoromethyl)-7-methoxyindazol-5-yl]ethenyl]-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethanamine
CID 169240906
3-fluoro-8-methoxy-2-methyl-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]quinoline-6-carboxamide;formamide
CID 156872800
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-amino-N-[2-[7-(4-cyclopropyloxycyclohexa-1,3-dien-1-yl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-methoxy-5-(propyliminomethyl)benzamide;ethane;formaldehyde;methanamine
CID 164910658
7-(3-chloro-4-fluorophenyl)-5-[1-cyclopropyl-2-(methylamino)ethyl]-2,3-dihydrofuro[2,3-c]pyridine-3-carboxamide
CID 169241274
8-cyclopropyloxy-3-methyl-N-[3,3,3-trifluoro-2-[7-[4-fluoro-3-(1-fluoroethyl)phenyl]-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]cinnoline-6-carboxamide;formamide
CID 156872939
2-amino-N-[(2R)-2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-4-(trifluoromethoxy)-1,3-benzoxazole-6-carboxamide
CID 166672038
(3Z)-N-[2-[7-(5-chloro-2,4-difluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-(1-fluorocyclopropyl)ethyl]-3-[(1-fluoroethylamino)methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide;methanamine;methanol;methoxymethane
CID 164911375
3-bromo-N-[2-[7-(5-chloro-2,4-difluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-8-methoxyquinoline-6-carboxamide
CID 164910918
3-chloro-N-[(2R)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]-8-methoxy-2-methylquinoline-6-carboxamide
CID 169264875

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[7-(4-chloro-3-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide;formaldehyde;methanamine?
The IUPAC name of 4-amino-N-[2-[7-(4-chloro-3-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide;formaldehyde;methanamine (CID 169241223) is 4-amino-N-[2-[7-(4-chloro-3-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide;formaldehyde;methanamine.
What is the SMILES notation for 4-amino-N-[2-[7-(4-chloro-3-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide;formaldehyde;methanamine?
The canonical SMILES for 4-amino-N-[2-[7-(4-chloro-3-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide;formaldehyde;methanamine is C=O.CN.COc1cc(C(=O)NCC(c2cc3c(c(-c4ccc(Cl)c(F)c4)n2)OCC3C)C2CC2)cc(/C=N/C(F)F)c1N.
What is the InChIKey of 4-amino-N-[2-[7-(4-chloro-3-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide;formaldehyde;methanamine?
The InChIKey is UHNJWAOWDTUODA-XTXDXKPISA-N. The full InChI is InChI=1S/C29H28ClF3N4O3.CH5N.CH2O/c1-14-13-40-27-19(14)10-23(37-26(27)16-5-6-21(30)22(31)8-16)20(15-3-4-15)12-35-28(38)17-7-18(11-36-29(32)33)25(34)24(9-17)39-2;2*1-2/h5-11,14-15,20,29H,3-4,12-13,34H2,1-2H3,(H,35,38);2H2,1H3;1H2/b36-11+;;.
What are the key properties of 4-amino-N-[2-[7-(4-chloro-3-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide;formaldehyde;methanamine?
4-amino-N-[2-[7-(4-chloro-3-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide;formaldehyde;methanamine has a molecular weight of 634.10 g/mol, XLogP of 5.58, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[7-(4-chloro-3-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide;formaldehyde;methanamine is sourced from PubChem (CID 169241223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).