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

C31H32ClF3N6O4 — CID 164910489

IUPAC4-[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
SMILESCOc1cc(CC(c2cc3c(c(-c4ccc(C#N)c(Cl)c4)n2)OCC3C)C(F)(F)F)cc(/C=N/C2CC2)c1N.NC=O.NC=O
InChIInChI=1S/C29H26ClF3N4O2.2CH3NO/c1-15-14-39-28-21(15)11-24(37-27(28)17-3-4-18(12-34)23(30)10-17)22(29(31,32)33)8-16-7-19(13-36-20-5-6-20)26(35)25(9-16)38-2;2*2-1-3/h3-4,7,9-11,13,15,20,22H,5-6,8,14,35H2,1-2H3;2*1H,(H2,2,3)/b36-13+;;
InChIKeyGTISIVBOLUOQEY-GSLOSLGVSA-N
MW645.08 g/mol
LogP5.03
Rot. Bonds7

About 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

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 (PubChem CID 164910489) has the molecular formula C31H32ClF3N6O4 and a molecular weight of 645.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID164910489
Molecular FormulaC31H32ClF3N6O4
Molecular Weight645.08 g/mol
Exact Mass644.21
IUPAC Name4-[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
SMILESCOc1cc(CC(c2cc3c(c(-c4ccc(C#N)c(Cl)c4)n2)OCC3C)C(F)(F)F)cc(/C=N/C2CC2)c1N.NC=O.NC=O
InChIInChI=1S/C29H26ClF3N4O2.2CH3NO/c1-15-14-39-28-21(15)11-24(37-27(28)17-3-4-18(12-34)23(30)10-17)22(29(31,32)33)8-16-7-19(13-36-20-5-6-20)26(35)25(9-16)38-2;2*2-1-3/h3-4,7,9-11,13,15,20,22H,5-6,8,14,35H2,1-2H3;2*1H,(H2,2,3)/b36-13+;;
InChIKeyGTISIVBOLUOQEY-GSLOSLGVSA-N
XLogP5.03
TPSA179.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.08
LogP ≤ 55.03
H-Bond Donors ≤ 53
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'}

Analyze 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 with MolForge

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Related Compounds

2-(cyclopropyliminomethyl)-6-methoxy-4-[2-[3-methyl-7-(3-propylphenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]aniline
CID 164910973
formamide;3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propan-1-amine
CID 156872554
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
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-chloro-6-[3,3,3-trifluoro-2-[3-(fluoromethyl)-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]-2,3-dihydro-1,3-benzothiazol-2-amine;formamide
CID 169241279
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
N-[(Z)-[3-[2-[7-(3-chloro-4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]pentyliminomethyl]-5-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]cyclopropanamine
CID 164910822
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
4-amino-3-(cyclopropyliminomethyl)-N-[2-[3,3-dimethyl-7-[(E)-1-(methylamino)prop-1-en-2-yl]-2H-furo[2,3-c]pyridin-5-yl]ethyl]-5-methoxybenzamide;formamide;1,1,1-trifluoro-N-methylmethanamine
CID 169240734
4-cyclopropyloxy-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]cyclohexa-1,3-diene-1-carboxamide
CID 123271054
4-amino-N-[2-[5-chloro-6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
CID 169265007
4-amino-N-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
CID 164910558

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(CC(c2cc3c(c(-c4ccc(C#N)c(Cl)c4)n2)OCC3C)C(F)(F)F)cc(/C=N/C2CC2)c1N.NC=O.NC=O.
What is the InChIKey of 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?
The InChIKey is GTISIVBOLUOQEY-GSLOSLGVSA-N. The full InChI is InChI=1S/C29H26ClF3N4O2.2CH3NO/c1-15-14-39-28-21(15)11-24(37-27(28)17-3-4-18(12-34)23(30)10-17)22(29(31,32)33)8-16-7-19(13-36-20-5-6-20)26(35)25(9-16)38-2;2*2-1-3/h3-4,7,9-11,13,15,20,22H,5-6,8,14,35H2,1-2H3;2*1H,(H2,2,3)/b36-13+;;.
What are the key properties of 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?
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 has a molecular weight of 645.08 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164910489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).