aminomethylidene-[7-(difluoromethyl)-1-[3-(methylcarbamoyl)-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-5-yl]-3,4-dihydro-2H-quinolin-6-yl]-(methyliminomethyl)azanium

C25H30F2N7O+ — CID 167386120

IUPACaminomethylidene-[7-(difluoromethyl)-1-[3-(methylcarbamoyl)-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-5-yl]-3,4-dihydro-2H-quinolin-6-yl]-(methyliminomethyl)azanium
SMILESC/N=C/[N+](=C\N)c1cc2c(cc1C(F)F)N(c1cc3c(C(=O)NC)c[nH]c3c(C(C)C)n1)CCC2
InChIInChI=1S/C25H29F2N7O/c1-14(2)22-23-16(18(11-31-23)25(35)30-4)10-21(32-22)34-7-5-6-15-8-20(33(12-28)13-29-3)17(24(26)27)9-19(15)34/h8-14,24,28H,5-7H2,1-4H3,(H2,30,31,32,35)/p+1/b29-13+
InChIKeyWZJUTYVRWMTQNN-VFLNYLIXSA-O
MW482.56 g/mol
LogP4.36
Rot. Bonds6

About aminomethylidene-[7-(difluoromethyl)-1-[3-(methylcarbamoyl)-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-5-yl]-3,4-dihydro-2H-quinolin-6-yl]-(methyliminomethyl)azanium

aminomethylidene-[7-(difluoromethyl)-1-[3-(methylcarbamoyl)-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-5-yl]-3,4-dihydro-2H-quinolin-6-yl]-(methyliminomethyl)azanium (PubChem CID 167386120) has the molecular formula C25H30F2N7O+ and a molecular weight of 482.56 g/mol. Its IUPAC name is aminomethylidene-[7-(difluoromethyl)-1-[3-(methylcarbamoyl)-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-5-yl]-3,4-dihydro-2H-quinolin-6-yl]-(methyliminomethyl)azanium.

Molecular Properties

Compound Nameaminomethylidene-[7-(difluoromethyl)-1-[3-(methylcarbamoyl)-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-5-yl]-3,4-dihydro-2H-quinolin-6-yl]-(methyliminomethyl)azanium
PubChem CID167386120
Molecular FormulaC25H30F2N7O+
Molecular Weight482.56 g/mol
Exact Mass482.25
IUPAC Nameaminomethylidene-[7-(difluoromethyl)-1-[3-(methylcarbamoyl)-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-5-yl]-3,4-dihydro-2H-quinolin-6-yl]-(methyliminomethyl)azanium
SMILESC/N=C/[N+](=C\N)c1cc2c(cc1C(F)F)N(c1cc3c(C(=O)NC)c[nH]c3c(C(C)C)n1)CCC2
InChIInChI=1S/C25H29F2N7O/c1-14(2)22-23-16(18(11-31-23)25(35)30-4)10-21(32-22)34-7-5-6-15-8-20(33(12-28)13-29-3)17(24(26)27)9-19(15)34/h8-14,24,28H,5-7H2,1-4H3,(H2,30,31,32,35)/p+1/b29-13+
InChIKeyWZJUTYVRWMTQNN-VFLNYLIXSA-O
XLogP4.36
TPSA102.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

lithium 5-[7-(difluoromethyl)-1-[3-(methylcarbamoyl)-7-propan-2-yl-1H-indol-5-yl]-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate
CID 171809870
5-[7-cyano-6-(6-methyl-3-pyridinyl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-7-propan-2-yl-1H-indole-3-carboxamide
CID 171809047
5-[7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-N,N-dimethyl-7-propan-2-yl-1H-indole-3-carboxamide
CID 178139268
(Z)-2-[7-(difluoromethyl)-1-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-3,4-dihydro-2H-quinolin-6-yl]-3-methyliminoprop-1-en-1-amine
CID 177190847
5-[7-(difluoromethyl)-1-pentan-2-yl-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide
CID 162615684
5-[7-(difluoromethyl)-1-[(2R)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-9-yl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide
CID 158935370
5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-1,7-naphthyridin-2-one
CID 162753638
5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1,6-naphthyridine-7-carboxamide
CID 166806625
7-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-methyl-3,4-dihydroquinolin-2-one
CID 162606770
(Z)-2-[2-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-ethylbut-2-en-1-imine;molecular hydrogen
CID 145408719
2-[1-[7-(difluoromethyl)-6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropyl]-N-methylquinoline-3-carboxamide
CID 166793003
1-(1-cyclopropylethyl)-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 139385826

Frequently Asked Questions

What is the IUPAC name of aminomethylidene-[7-(difluoromethyl)-1-[3-(methylcarbamoyl)-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-5-yl]-3,4-dihydro-2H-quinolin-6-yl]-(methyliminomethyl)azanium?
The IUPAC name of aminomethylidene-[7-(difluoromethyl)-1-[3-(methylcarbamoyl)-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-5-yl]-3,4-dihydro-2H-quinolin-6-yl]-(methyliminomethyl)azanium (CID 167386120) is aminomethylidene-[7-(difluoromethyl)-1-[3-(methylcarbamoyl)-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-5-yl]-3,4-dihydro-2H-quinolin-6-yl]-(methyliminomethyl)azanium.
What is the SMILES notation for aminomethylidene-[7-(difluoromethyl)-1-[3-(methylcarbamoyl)-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-5-yl]-3,4-dihydro-2H-quinolin-6-yl]-(methyliminomethyl)azanium?
The canonical SMILES for aminomethylidene-[7-(difluoromethyl)-1-[3-(methylcarbamoyl)-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-5-yl]-3,4-dihydro-2H-quinolin-6-yl]-(methyliminomethyl)azanium is C/N=C/[N+](=C\N)c1cc2c(cc1C(F)F)N(c1cc3c(C(=O)NC)c[nH]c3c(C(C)C)n1)CCC2.
What is the InChIKey of aminomethylidene-[7-(difluoromethyl)-1-[3-(methylcarbamoyl)-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-5-yl]-3,4-dihydro-2H-quinolin-6-yl]-(methyliminomethyl)azanium?
The InChIKey is WZJUTYVRWMTQNN-VFLNYLIXSA-O. The full InChI is InChI=1S/C25H29F2N7O/c1-14(2)22-23-16(18(11-31-23)25(35)30-4)10-21(32-22)34-7-5-6-15-8-20(33(12-28)13-29-3)17(24(26)27)9-19(15)34/h8-14,24,28H,5-7H2,1-4H3,(H2,30,31,32,35)/p+1/b29-13+.
What are the key properties of aminomethylidene-[7-(difluoromethyl)-1-[3-(methylcarbamoyl)-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-5-yl]-3,4-dihydro-2H-quinolin-6-yl]-(methyliminomethyl)azanium?
aminomethylidene-[7-(difluoromethyl)-1-[3-(methylcarbamoyl)-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-5-yl]-3,4-dihydro-2H-quinolin-6-yl]-(methyliminomethyl)azanium has a molecular weight of 482.56 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethylidene-[7-(difluoromethyl)-1-[3-(methylcarbamoyl)-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-5-yl]-3,4-dihydro-2H-quinolin-6-yl]-(methyliminomethyl)azanium is sourced from PubChem (CID 167386120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).