5-[N-[3-[4-(difluoromethyl)-3-(1-methylpyrazol-4-yl)phenyl]propyl]-N-methylcarbamimidoyl]-N-methyl-4-[[1-(2-piperazin-1-ylacetyl)piperidin-4-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide

C34H50F2N10O2 — CID 176983799

IUPAC5-[N-[3-[4-(difluoromethyl)-3-(1-methylpyrazol-4-yl)phenyl]propyl]-N-methylcarbamimidoyl]-N-methyl-4-[[1-(2-piperazin-1-ylacetyl)piperidin-4-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILES[H]/N=C(/C1=C(NC2CCN(C(=O)CN3CCNCC3)CC2)CCN(C(=O)NC)C1)N(C)CCCc1ccc(C(F)F)c(-c2cnn(C)c2)c1
InChIInChI=1S/C34H50F2N10O2/c1-38-34(48)46-16-10-30(41-26-8-14-45(15-9-26)31(47)23-44-17-11-39-12-18-44)29(22-46)33(37)42(2)13-4-5-24-6-7-27(32(35)36)28(19-24)25-20-40-43(3)21-25/h6-7,19-21,26,32,37,39,41H,4-5,8-18,22-23H2,1-3H3,(H,38,48)/b37-33-
InChIKeyBZICCKUEYMEXKC-FJSCPDHXSA-N
MW668.84 g/mol
LogP2.65
Rot. Bonds11

About 5-[N-[3-[4-(difluoromethyl)-3-(1-methylpyrazol-4-yl)phenyl]propyl]-N-methylcarbamimidoyl]-N-methyl-4-[[1-(2-piperazin-1-ylacetyl)piperidin-4-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide

5-[N-[3-[4-(difluoromethyl)-3-(1-methylpyrazol-4-yl)phenyl]propyl]-N-methylcarbamimidoyl]-N-methyl-4-[[1-(2-piperazin-1-ylacetyl)piperidin-4-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 176983799) has the molecular formula C34H50F2N10O2 and a molecular weight of 668.84 g/mol. Its IUPAC name is 5-[N-[3-[4-(difluoromethyl)-3-(1-methylpyrazol-4-yl)phenyl]propyl]-N-methylcarbamimidoyl]-N-methyl-4-[[1-(2-piperazin-1-ylacetyl)piperidin-4-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name5-[N-[3-[4-(difluoromethyl)-3-(1-methylpyrazol-4-yl)phenyl]propyl]-N-methylcarbamimidoyl]-N-methyl-4-[[1-(2-piperazin-1-ylacetyl)piperidin-4-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID176983799
Molecular FormulaC34H50F2N10O2
Molecular Weight668.84 g/mol
Exact Mass668.41
IUPAC Name5-[N-[3-[4-(difluoromethyl)-3-(1-methylpyrazol-4-yl)phenyl]propyl]-N-methylcarbamimidoyl]-N-methyl-4-[[1-(2-piperazin-1-ylacetyl)piperidin-4-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILES[H]/N=C(/C1=C(NC2CCN(C(=O)CN3CCNCC3)CC2)CCN(C(=O)NC)C1)N(C)CCCc1ccc(C(F)F)c(-c2cnn(C)c2)c1
InChIInChI=1S/C34H50F2N10O2/c1-38-34(48)46-16-10-30(41-26-8-14-45(15-9-26)31(47)23-44-17-11-39-12-18-44)29(22-46)33(37)42(2)13-4-5-24-6-7-27(32(35)36)28(19-24)25-20-40-43(3)21-25/h6-7,19-21,26,32,37,39,41H,4-5,8-18,22-23H2,1-3H3,(H,38,48)/b37-33-
InChIKeyBZICCKUEYMEXKC-FJSCPDHXSA-N
XLogP2.65
TPSA124.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.84
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[4-[[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-(methylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
CID 176983379
5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162617959
5-[7-(difluoromethyl)-8-methyl-6-(1-methylpyrazol-4-yl)-3,4,7,8-tetrahydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162617962
2-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-4-oxobutyl]-6-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dihydroisoindole-5-carboxamide
CID 164919480
1-[5-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139398486
3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[1-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]acetyl]piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 177123359
5-[[2-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]amino]-N-(2,6-dioxopiperidin-3-yl)quinoline-8-carboxamide
CID 163432501
1-[5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanol
CID 163431825
4-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-1-methyl-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile
CID 139398242
5-[7-cyano-6-(1,3-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 139398574
1-[5-[7-chloro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145091155
4-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-1,2-dimethyl-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile
CID 145090679

Frequently Asked Questions

What is the IUPAC name of 5-[N-[3-[4-(difluoromethyl)-3-(1-methylpyrazol-4-yl)phenyl]propyl]-N-methylcarbamimidoyl]-N-methyl-4-[[1-(2-piperazin-1-ylacetyl)piperidin-4-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 5-[N-[3-[4-(difluoromethyl)-3-(1-methylpyrazol-4-yl)phenyl]propyl]-N-methylcarbamimidoyl]-N-methyl-4-[[1-(2-piperazin-1-ylacetyl)piperidin-4-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 176983799) is 5-[N-[3-[4-(difluoromethyl)-3-(1-methylpyrazol-4-yl)phenyl]propyl]-N-methylcarbamimidoyl]-N-methyl-4-[[1-(2-piperazin-1-ylacetyl)piperidin-4-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 5-[N-[3-[4-(difluoromethyl)-3-(1-methylpyrazol-4-yl)phenyl]propyl]-N-methylcarbamimidoyl]-N-methyl-4-[[1-(2-piperazin-1-ylacetyl)piperidin-4-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 5-[N-[3-[4-(difluoromethyl)-3-(1-methylpyrazol-4-yl)phenyl]propyl]-N-methylcarbamimidoyl]-N-methyl-4-[[1-(2-piperazin-1-ylacetyl)piperidin-4-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide is [H]/N=C(/C1=C(NC2CCN(C(=O)CN3CCNCC3)CC2)CCN(C(=O)NC)C1)N(C)CCCc1ccc(C(F)F)c(-c2cnn(C)c2)c1.
What is the InChIKey of 5-[N-[3-[4-(difluoromethyl)-3-(1-methylpyrazol-4-yl)phenyl]propyl]-N-methylcarbamimidoyl]-N-methyl-4-[[1-(2-piperazin-1-ylacetyl)piperidin-4-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is BZICCKUEYMEXKC-FJSCPDHXSA-N. The full InChI is InChI=1S/C34H50F2N10O2/c1-38-34(48)46-16-10-30(41-26-8-14-45(15-9-26)31(47)23-44-17-11-39-12-18-44)29(22-46)33(37)42(2)13-4-5-24-6-7-27(32(35)36)28(19-24)25-20-40-43(3)21-25/h6-7,19-21,26,32,37,39,41H,4-5,8-18,22-23H2,1-3H3,(H,38,48)/b37-33-.
What are the key properties of 5-[N-[3-[4-(difluoromethyl)-3-(1-methylpyrazol-4-yl)phenyl]propyl]-N-methylcarbamimidoyl]-N-methyl-4-[[1-(2-piperazin-1-ylacetyl)piperidin-4-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide?
5-[N-[3-[4-(difluoromethyl)-3-(1-methylpyrazol-4-yl)phenyl]propyl]-N-methylcarbamimidoyl]-N-methyl-4-[[1-(2-piperazin-1-ylacetyl)piperidin-4-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 668.84 g/mol, XLogP of 2.65, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-[3-[4-(difluoromethyl)-3-(1-methylpyrazol-4-yl)phenyl]propyl]-N-methylcarbamimidoyl]-N-methyl-4-[[1-(2-piperazin-1-ylacetyl)piperidin-4-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 176983799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).