2-acetamido-4-[4-[[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]acetyl]amino]butylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide

C46H55F2N13O6S — CID 167361369

IUPAC2-acetamido-4-[4-[[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]acetyl]amino]butylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide
SMILESCC(=O)Nc1cc(NCCCCNC(=O)CN2CCC(n3nc(N4CCCc5cc(-c6cnn(C)c6)c(C(F)F)cc54)c4c3CCN(C(C)=O)C4)CC2)ccc1C(=O)Nc1nc(C)c([N+](=O)[O-])s1
InChIInChI=1S/C46H55F2N13O6S/c1-27-45(61(66)67)68-46(52-27)54-44(65)34-10-9-32(21-38(34)53-28(2)62)49-14-5-6-15-50-41(64)26-57-17-11-33(12-18-57)60-39-13-19-58(29(3)63)25-37(39)43(55-60)59-16-7-8-30-20-35(31-23-51-56(4)24-31)36(42(47)48)22-40(30)59/h9-10,20-24,33,42,49H,5-8,11-19,25-26H2,1-4H3,(H,50,64)(H,53,62)(H,52,54,65)
InChIKeyAGMGQNJRFSRFIT-UHFFFAOYSA-N
MW956.09 g/mol
LogP6.74
Rot. Bonds16

About 2-acetamido-4-[4-[[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]acetyl]amino]butylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide

2-acetamido-4-[4-[[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]acetyl]amino]butylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide (PubChem CID 167361369) has the molecular formula C46H55F2N13O6S and a molecular weight of 956.09 g/mol. Its IUPAC name is 2-acetamido-4-[4-[[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]acetyl]amino]butylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-acetamido-4-[4-[[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]acetyl]amino]butylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide
PubChem CID167361369
Molecular FormulaC46H55F2N13O6S
Molecular Weight956.09 g/mol
Exact Mass955.41
IUPAC Name2-acetamido-4-[4-[[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]acetyl]amino]butylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide
SMILESCC(=O)Nc1cc(NCCCCNC(=O)CN2CCC(n3nc(N4CCCc5cc(-c6cnn(C)c6)c(C(F)F)cc54)c4c3CCN(C(C)=O)C4)CC2)ccc1C(=O)Nc1nc(C)c([N+](=O)[O-])s1
InChIInChI=1S/C46H55F2N13O6S/c1-27-45(61(66)67)68-46(52-27)54-44(65)34-10-9-32(21-38(34)53-28(2)62)49-14-5-6-15-50-41(64)26-57-17-11-33(12-18-57)60-39-13-19-58(29(3)63)25-37(39)43(55-60)59-16-7-8-30-20-35(31-23-51-56(4)24-31)36(42(47)48)22-40(30)59/h9-10,20-24,33,42,49H,5-8,11-19,25-26H2,1-4H3,(H,50,64)(H,53,62)(H,52,54,65)
InChIKeyAGMGQNJRFSRFIT-UHFFFAOYSA-N
XLogP6.74
TPSA217.79 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.09
LogP ≤ 56.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-[4-[[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]acetyl]amino]butylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 2-acetamido-4-[4-[[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]acetyl]amino]butylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide (CID 167361369) is 2-acetamido-4-[4-[[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]acetyl]amino]butylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 2-acetamido-4-[4-[[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]acetyl]amino]butylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 2-acetamido-4-[4-[[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]acetyl]amino]butylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide is CC(=O)Nc1cc(NCCCCNC(=O)CN2CCC(n3nc(N4CCCc5cc(-c6cnn(C)c6)c(C(F)F)cc54)c4c3CCN(C(C)=O)C4)CC2)ccc1C(=O)Nc1nc(C)c([N+](=O)[O-])s1.
What is the InChIKey of 2-acetamido-4-[4-[[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]acetyl]amino]butylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide?
The InChIKey is AGMGQNJRFSRFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55F2N13O6S/c1-27-45(61(66)67)68-46(52-27)54-44(65)34-10-9-32(21-38(34)53-28(2)62)49-14-5-6-15-50-41(64)26-57-17-11-33(12-18-57)60-39-13-19-58(29(3)63)25-37(39)43(55-60)59-16-7-8-30-20-35(31-23-51-56(4)24-31)36(42(47)48)22-40(30)59/h9-10,20-24,33,42,49H,5-8,11-19,25-26H2,1-4H3,(H,50,64)(H,53,62)(H,52,54,65).
What are the key properties of 2-acetamido-4-[4-[[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]acetyl]amino]butylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide?
2-acetamido-4-[4-[[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]acetyl]amino]butylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide has a molecular weight of 956.09 g/mol, XLogP of 6.74, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4-[4-[[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]acetyl]amino]butylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 167361369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).