4-[amino(piperidin-4-yl)amino]-5-[[7-(difluoromethyl)-6-(1,2-dimethyl-2,3-dihydropyrrol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]iodanuidyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide

C28H41F2IN7O- — CID 163701522

IUPAC4-[amino(piperidin-4-yl)amino]-5-[[7-(difluoromethyl)-6-(1,2-dimethyl-2,3-dihydropyrrol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]iodanuidyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCNC(=O)N1CCC(N(N)C2CCNCC2)=C([I-]N2CCCc3cc(C4=CN(C)C(C)C4)c(C(F)F)cc32)C1
InChIInChI=1S/C28H41F2IN7O/c1-18-13-20(16-35(18)3)22-14-19-5-4-11-37(26(19)15-23(22)27(29)30)31-24-17-36(28(39)33-2)12-8-25(24)38(32)21-6-9-34-10-7-21/h14-16,18,21,27,34H,4-13,17,32H2,1-3H3,(H,33,39)/q-1
InChIKeyHLLNYWBVVIPNER-UHFFFAOYSA-N
MW656.58 g/mol
LogP0.63
Rot. Bonds6

About 4-[amino(piperidin-4-yl)amino]-5-[[7-(difluoromethyl)-6-(1,2-dimethyl-2,3-dihydropyrrol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]iodanuidyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide

4-[amino(piperidin-4-yl)amino]-5-[[7-(difluoromethyl)-6-(1,2-dimethyl-2,3-dihydropyrrol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]iodanuidyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 163701522) has the molecular formula C28H41F2IN7O- and a molecular weight of 656.58 g/mol. Its IUPAC name is 4-[amino(piperidin-4-yl)amino]-5-[[7-(difluoromethyl)-6-(1,2-dimethyl-2,3-dihydropyrrol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]iodanuidyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name4-[amino(piperidin-4-yl)amino]-5-[[7-(difluoromethyl)-6-(1,2-dimethyl-2,3-dihydropyrrol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]iodanuidyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID163701522
Molecular FormulaC28H41F2IN7O-
Molecular Weight656.58 g/mol
Exact Mass656.24
IUPAC Name4-[amino(piperidin-4-yl)amino]-5-[[7-(difluoromethyl)-6-(1,2-dimethyl-2,3-dihydropyrrol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]iodanuidyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCNC(=O)N1CCC(N(N)C2CCNCC2)=C([I-]N2CCCc3cc(C4=CN(C)C(C)C4)c(C(F)F)cc32)C1
InChIInChI=1S/C28H41F2IN7O/c1-18-13-20(16-35(18)3)22-14-19-5-4-11-37(26(19)15-23(22)27(29)30)31-24-17-36(28(39)33-2)12-8-25(24)38(32)21-6-9-34-10-7-21/h14-16,18,21,27,34H,4-13,17,32H2,1-3H3,(H,33,39)/q-1
InChIKeyHLLNYWBVVIPNER-UHFFFAOYSA-N
XLogP0.63
TPSA80.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.58
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3,5-bis(trifluoromethyl)anilino]-N-[(2S)-5-methyl-8-(4-methylpiperazin-1-yl)tetralin-2-yl]piperidine-1-carboxamide
CID 168265145
N-[(2S)-5-methyl-8-(4-methylpiperazin-1-yl)tetralin-2-yl]-4-[4-(trifluoromethyl)anilino]piperidine-1-carboxamide
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N-[(2S)-5-methyl-8-(4-methylpiperazin-1-yl)tetralin-2-yl]-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
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4-[[(2R)-4-[(2R,3R)-2-[(1R)-cyclohexa-2,4-dien-1-yl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-(4-methylpentyl)amino]piperidine-1-carboxamide
CID 71193325
N-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperazine-1-carboxamide
CID 71193404
1-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-3-(3-piperazin-1-ylpropyl)urea
CID 71193641
4-methyl-1-[(5R,6R)-5-phenyl-7-(trifluoromethyl)-2,3,5,6-tetrahydro-1H-benzo[de]quinolin-6-yl]-1,2,4-triazolidine-3,5-dione
CID 139316200
Benzene;1-[3-(dimethylamino)propyl]-3-[[2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-9-yl]methyl]urea
CID 143454494
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
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
1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-1-piperidin-4-yl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 154690094
N-[[2-butyl-5-(difluoromethyl)-4-[(E)-1-(methylamino)prop-1-en-2-yl]anilino]methyl]-N-[3-[(1-piperidin-4-ylpiperidin-4-yl)amino]but-3-enyl]acetamide
CID 154690095

Frequently Asked Questions

What is the IUPAC name of 4-[amino(piperidin-4-yl)amino]-5-[[7-(difluoromethyl)-6-(1,2-dimethyl-2,3-dihydropyrrol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]iodanuidyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 4-[amino(piperidin-4-yl)amino]-5-[[7-(difluoromethyl)-6-(1,2-dimethyl-2,3-dihydropyrrol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]iodanuidyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide (CID 163701522) is 4-[amino(piperidin-4-yl)amino]-5-[[7-(difluoromethyl)-6-(1,2-dimethyl-2,3-dihydropyrrol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]iodanuidyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 4-[amino(piperidin-4-yl)amino]-5-[[7-(difluoromethyl)-6-(1,2-dimethyl-2,3-dihydropyrrol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]iodanuidyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 4-[amino(piperidin-4-yl)amino]-5-[[7-(difluoromethyl)-6-(1,2-dimethyl-2,3-dihydropyrrol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]iodanuidyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide is CNC(=O)N1CCC(N(N)C2CCNCC2)=C([I-]N2CCCc3cc(C4=CN(C)C(C)C4)c(C(F)F)cc32)C1.
What is the InChIKey of 4-[amino(piperidin-4-yl)amino]-5-[[7-(difluoromethyl)-6-(1,2-dimethyl-2,3-dihydropyrrol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]iodanuidyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is HLLNYWBVVIPNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41F2IN7O/c1-18-13-20(16-35(18)3)22-14-19-5-4-11-37(26(19)15-23(22)27(29)30)31-24-17-36(28(39)33-2)12-8-25(24)38(32)21-6-9-34-10-7-21/h14-16,18,21,27,34H,4-13,17,32H2,1-3H3,(H,33,39)/q-1.
What are the key properties of 4-[amino(piperidin-4-yl)amino]-5-[[7-(difluoromethyl)-6-(1,2-dimethyl-2,3-dihydropyrrol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]iodanuidyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide?
4-[amino(piperidin-4-yl)amino]-5-[[7-(difluoromethyl)-6-(1,2-dimethyl-2,3-dihydropyrrol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]iodanuidyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 656.58 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino(piperidin-4-yl)amino]-5-[[7-(difluoromethyl)-6-(1,2-dimethyl-2,3-dihydropyrrol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]iodanuidyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 163701522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).