[5-[7-(difluoromethyl)-6-(1-methylidene-3H-pyrazol-1-ium-2-id-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(propan-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-(methylamino)methanol

C25H35F2N7O — CID 162615680

IUPAC[5-[7-(difluoromethyl)-6-(1-methylidene-3H-pyrazol-1-ium-2-id-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(propan-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-(methylamino)methanol
SMILES[H]/N=C(\C1=C(NC(C)C)CCN(C(O)NC)C1)N1CCCc2cc(C3=C[N+](=C)[N-]C3)c(C(F)F)cc21
InChIInChI=1S/C25H35F2N7O/c1-15(2)31-21-7-9-33(25(35)29-3)14-20(21)24(28)34-8-5-6-16-10-18(17-12-30-32(4)13-17)19(23(26)27)11-22(16)34/h10-11,13,15,23,25,28-29,31,35H,4-9,12,14H2,1-3H3/b28-24+
InChIKeyWCZNNCQLUFCGAX-ZZIIXHQDSA-N
MW487.60 g/mol
LogP3.16
Rot. Bonds7

About [5-[7-(difluoromethyl)-6-(1-methylidene-3H-pyrazol-1-ium-2-id-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(propan-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-(methylamino)methanol

[5-[7-(difluoromethyl)-6-(1-methylidene-3H-pyrazol-1-ium-2-id-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(propan-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-(methylamino)methanol (PubChem CID 162615680) has the molecular formula C25H35F2N7O and a molecular weight of 487.60 g/mol. Its IUPAC name is [5-[7-(difluoromethyl)-6-(1-methylidene-3H-pyrazol-1-ium-2-id-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(propan-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-(methylamino)methanol.

Molecular Properties

Compound Name[5-[7-(difluoromethyl)-6-(1-methylidene-3H-pyrazol-1-ium-2-id-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(propan-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-(methylamino)methanol
PubChem CID162615680
Molecular FormulaC25H35F2N7O
Molecular Weight487.60 g/mol
Exact Mass487.29
IUPAC Name[5-[7-(difluoromethyl)-6-(1-methylidene-3H-pyrazol-1-ium-2-id-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(propan-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-(methylamino)methanol
SMILES[H]/N=C(\C1=C(NC(C)C)CCN(C(O)NC)C1)N1CCCc2cc(C3=C[N+](=C)[N-]C3)c(C(F)F)cc21
InChIInChI=1S/C25H35F2N7O/c1-15(2)31-21-7-9-33(25(35)29-3)14-20(21)24(28)34-8-5-6-16-10-18(17-12-30-32(4)13-17)19(23(26)27)11-22(16)34/h10-11,13,15,23,25,28-29,31,35H,4-9,12,14H2,1-3H3/b28-24+
InChIKeyWCZNNCQLUFCGAX-ZZIIXHQDSA-N
XLogP3.16
TPSA91.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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

N-methyl-5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 139398799
N-[1-(1-cyclopropylethenyl)piperidin-4-yl]-5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-[1-(methylamino)ethenyl]-3,6-dihydro-2H-pyridin-4-amine
CID 139398980
4-[[1-(cyanomethyl)piperidin-4-yl]amino]-5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145091286
1-[4-amino-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145091949
5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 154690075
5-[amino-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-1-(methylaminomethyl)-1-oxido-N-piperidin-4-yl-3,6-dihydro-2H-pyridin-1-ium-4-amine
CID 154690132
5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 154690367
5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 154690387
5-[amino-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 154690530
5-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 154690569
1-[5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 154690665
5-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162617898

Frequently Asked Questions

What is the IUPAC name of [5-[7-(difluoromethyl)-6-(1-methylidene-3H-pyrazol-1-ium-2-id-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(propan-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-(methylamino)methanol?
The IUPAC name of [5-[7-(difluoromethyl)-6-(1-methylidene-3H-pyrazol-1-ium-2-id-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(propan-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-(methylamino)methanol (CID 162615680) is [5-[7-(difluoromethyl)-6-(1-methylidene-3H-pyrazol-1-ium-2-id-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(propan-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-(methylamino)methanol.
What is the SMILES notation for [5-[7-(difluoromethyl)-6-(1-methylidene-3H-pyrazol-1-ium-2-id-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(propan-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-(methylamino)methanol?
The canonical SMILES for [5-[7-(difluoromethyl)-6-(1-methylidene-3H-pyrazol-1-ium-2-id-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(propan-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-(methylamino)methanol is [H]/N=C(\C1=C(NC(C)C)CCN(C(O)NC)C1)N1CCCc2cc(C3=C[N+](=C)[N-]C3)c(C(F)F)cc21.
What is the InChIKey of [5-[7-(difluoromethyl)-6-(1-methylidene-3H-pyrazol-1-ium-2-id-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(propan-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-(methylamino)methanol?
The InChIKey is WCZNNCQLUFCGAX-ZZIIXHQDSA-N. The full InChI is InChI=1S/C25H35F2N7O/c1-15(2)31-21-7-9-33(25(35)29-3)14-20(21)24(28)34-8-5-6-16-10-18(17-12-30-32(4)13-17)19(23(26)27)11-22(16)34/h10-11,13,15,23,25,28-29,31,35H,4-9,12,14H2,1-3H3/b28-24+.
What are the key properties of [5-[7-(difluoromethyl)-6-(1-methylidene-3H-pyrazol-1-ium-2-id-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(propan-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-(methylamino)methanol?
[5-[7-(difluoromethyl)-6-(1-methylidene-3H-pyrazol-1-ium-2-id-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(propan-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-(methylamino)methanol has a molecular weight of 487.60 g/mol, XLogP of 3.16, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[7-(difluoromethyl)-6-(1-methylidene-3H-pyrazol-1-ium-2-id-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(propan-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-(methylamino)methanol is sourced from PubChem (CID 162615680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).