3-[[2-[2-[4-(2-benzamidophenyl)piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]methyl]-5-chloro-N-[5-chloro-2-[6-[3-chloro-5-[[5-chloro-2-[4-(2-piperidin-1-ylacetyl)piperazin-1-yl]-3-pyridinyl]carbamoyl]phenyl]-4-(2-piperidin-1-ylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide

C72H80Cl4N14O6 — CID 90980190

IUPAC3-[[2-[2-[4-(2-benzamidophenyl)piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]methyl]-5-chloro-N-[5-chloro-2-[6-[3-chloro-5-[[5-chloro-2-[4-(2-piperidin-1-ylacetyl)piperazin-1-yl]-3-pyridinyl]carbamoyl]phenyl]-4-(2-piperidin-1-ylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
SMILESCc1cc(Cc2cc(Cl)cc(C(=O)Nc3cc(Cl)cnc3N3CCN(C(=O)CN4CCCCC4)CC(c4cc(Cl)cc(C(=O)Nc5cc(Cl)cnc5N5CCN(C(=O)CN6CCCCC6)CC5)c4)C3)c2)n(CC(=O)N2CCC(c3ccccc3NC(=O)c3ccccc3)CC2)n1
InChIInChI=1S/C72H80Cl4N14O6/c1-48-31-60(90(82-48)47-67(93)85-23-17-50(18-24-85)61-15-7-8-16-62(61)79-70(94)51-13-5-2-6-14-51)34-49-32-53(37-56(73)33-49)71(95)81-64-40-59(76)42-78-69(64)89-30-29-88(66(92)46-84-21-11-4-12-22-84)43-55(44-89)52-35-54(38-57(74)36-52)72(96)80-63-39-58(75)41-77-68(63)87-27-25-86(26-28-87)65(91)45-83-19-9-3-10-20-83/h2,5-8,13-16,31-33,35-42,50,55H,3-4,9-12,17-30,34,43-47H2,1H3,(H,79,94)(H,80,96)(H,81,95)
InChIKeyJLWMQYIDKOPWQX-UHFFFAOYSA-N
MW1379.34 g/mol
LogP11.40
Rot. Bonds18

About 3-[[2-[2-[4-(2-benzamidophenyl)piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]methyl]-5-chloro-N-[5-chloro-2-[6-[3-chloro-5-[[5-chloro-2-[4-(2-piperidin-1-ylacetyl)piperazin-1-yl]-3-pyridinyl]carbamoyl]phenyl]-4-(2-piperidin-1-ylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide

3-[[2-[2-[4-(2-benzamidophenyl)piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]methyl]-5-chloro-N-[5-chloro-2-[6-[3-chloro-5-[[5-chloro-2-[4-(2-piperidin-1-ylacetyl)piperazin-1-yl]-3-pyridinyl]carbamoyl]phenyl]-4-(2-piperidin-1-ylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide (PubChem CID 90980190) has the molecular formula C72H80Cl4N14O6 and a molecular weight of 1379.34 g/mol. Its IUPAC name is 3-[[2-[2-[4-(2-benzamidophenyl)piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]methyl]-5-chloro-N-[5-chloro-2-[6-[3-chloro-5-[[5-chloro-2-[4-(2-piperidin-1-ylacetyl)piperazin-1-yl]-3-pyridinyl]carbamoyl]phenyl]-4-(2-piperidin-1-ylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-[[2-[2-[4-(2-benzamidophenyl)piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]methyl]-5-chloro-N-[5-chloro-2-[6-[3-chloro-5-[[5-chloro-2-[4-(2-piperidin-1-ylacetyl)piperazin-1-yl]-3-pyridinyl]carbamoyl]phenyl]-4-(2-piperidin-1-ylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
PubChem CID90980190
Molecular FormulaC72H80Cl4N14O6
Molecular Weight1379.34 g/mol
Exact Mass1376.51
IUPAC Name3-[[2-[2-[4-(2-benzamidophenyl)piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]methyl]-5-chloro-N-[5-chloro-2-[6-[3-chloro-5-[[5-chloro-2-[4-(2-piperidin-1-ylacetyl)piperazin-1-yl]-3-pyridinyl]carbamoyl]phenyl]-4-(2-piperidin-1-ylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
SMILESCc1cc(Cc2cc(Cl)cc(C(=O)Nc3cc(Cl)cnc3N3CCN(C(=O)CN4CCCCC4)CC(c4cc(Cl)cc(C(=O)Nc5cc(Cl)cnc5N5CCN(C(=O)CN6CCCCC6)CC5)c4)C3)c2)n(CC(=O)N2CCC(c3ccccc3NC(=O)c3ccccc3)CC2)n1
InChIInChI=1S/C72H80Cl4N14O6/c1-48-31-60(90(82-48)47-67(93)85-23-17-50(18-24-85)61-15-7-8-16-62(61)79-70(94)51-13-5-2-6-14-51)34-49-32-53(37-56(73)33-49)71(95)81-64-40-59(76)42-78-69(64)89-30-29-88(66(92)46-84-21-11-4-12-22-84)43-55(44-89)52-35-54(38-57(74)36-52)72(96)80-63-39-58(75)41-77-68(63)87-27-25-86(26-28-87)65(91)45-83-19-9-3-10-20-83/h2,5-8,13-16,31-33,35-42,50,55H,3-4,9-12,17-30,34,43-47H2,1H3,(H,79,94)(H,80,96)(H,81,95)
InChIKeyJLWMQYIDKOPWQX-UHFFFAOYSA-N
XLogP11.40
TPSA204.79 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001379.34
LogP ≤ 511.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 3-[[2-[2-[4-(2-benzamidophenyl)piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]methyl]-5-chloro-N-[5-chloro-2-[6-[3-chloro-5-[[5-chloro-2-[4-(2-piperidin-1-ylacetyl)piperazin-1-yl]-3-pyridinyl]carbamoyl]phenyl]-4-(2-piperidin-1-ylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide with MolForge

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Related Compounds

N-[5-chloro-2-[4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 59548778
N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 59548818
[3-[[2-[2-[2-[[(5-Chloropyridin-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]-4-fluorophenyl]triazol-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 123200048
5-[(2R,3R)-3-[(3-chloro-4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide;5-[(5R)-5-[(4-cyclopropylbenzoyl)amino]-3,3-difluoropiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
CID 135362305
5-[(2R,3R)-3-[(3-chloro-4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide;5-[5-[(4-cyclopropylbenzoyl)amino]-3,3-difluoropiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
CID 135362307
6-chloro-4-[(2S)-4-[(Z)-5-[4-[3-chloro-2-(2-fluorophenyl)-5-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-oxo-8H-1,6-naphthyridin-8-yl]-1H-pyrazol-5-yl]hex-2-enoyl]-2-methylpiperazin-1-yl]-7-(3,5-difluoro-2-pyridinyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
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CID 167151867
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CID 173067517
2-amino-3-[4-chloro-3-[[1-[5-chloro-2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]methyl]phenyl]-1-[3-[[3-chloro-5-[3-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]-1-methylpyrazol-4-yl]phenyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-4-methyliminobut-2-en-1-one
CID 173707771
3-chloro-N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide
CID 53307155
N-[4-chloro-2-methyl-6-[[2-oxo-2-(N-phenylanilino)ethyl]carbamoyl]phenyl]-2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carboxamide
CID 58202370
3-chloro-N-(5-chloro-2-{4-[2-(3,5-dimethyl-pyrazol-1-yl)-acetyl]-[1,4]diazepan-1-yl}-pyridin-3-yl)-benzamide
CID 59548739

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[4-(2-benzamidophenyl)piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]methyl]-5-chloro-N-[5-chloro-2-[6-[3-chloro-5-[[5-chloro-2-[4-(2-piperidin-1-ylacetyl)piperazin-1-yl]-3-pyridinyl]carbamoyl]phenyl]-4-(2-piperidin-1-ylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide?
The IUPAC name of 3-[[2-[2-[4-(2-benzamidophenyl)piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]methyl]-5-chloro-N-[5-chloro-2-[6-[3-chloro-5-[[5-chloro-2-[4-(2-piperidin-1-ylacetyl)piperazin-1-yl]-3-pyridinyl]carbamoyl]phenyl]-4-(2-piperidin-1-ylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide (CID 90980190) is 3-[[2-[2-[4-(2-benzamidophenyl)piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]methyl]-5-chloro-N-[5-chloro-2-[6-[3-chloro-5-[[5-chloro-2-[4-(2-piperidin-1-ylacetyl)piperazin-1-yl]-3-pyridinyl]carbamoyl]phenyl]-4-(2-piperidin-1-ylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for 3-[[2-[2-[4-(2-benzamidophenyl)piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]methyl]-5-chloro-N-[5-chloro-2-[6-[3-chloro-5-[[5-chloro-2-[4-(2-piperidin-1-ylacetyl)piperazin-1-yl]-3-pyridinyl]carbamoyl]phenyl]-4-(2-piperidin-1-ylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide?
The canonical SMILES for 3-[[2-[2-[4-(2-benzamidophenyl)piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]methyl]-5-chloro-N-[5-chloro-2-[6-[3-chloro-5-[[5-chloro-2-[4-(2-piperidin-1-ylacetyl)piperazin-1-yl]-3-pyridinyl]carbamoyl]phenyl]-4-(2-piperidin-1-ylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide is Cc1cc(Cc2cc(Cl)cc(C(=O)Nc3cc(Cl)cnc3N3CCN(C(=O)CN4CCCCC4)CC(c4cc(Cl)cc(C(=O)Nc5cc(Cl)cnc5N5CCN(C(=O)CN6CCCCC6)CC5)c4)C3)c2)n(CC(=O)N2CCC(c3ccccc3NC(=O)c3ccccc3)CC2)n1.
What is the InChIKey of 3-[[2-[2-[4-(2-benzamidophenyl)piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]methyl]-5-chloro-N-[5-chloro-2-[6-[3-chloro-5-[[5-chloro-2-[4-(2-piperidin-1-ylacetyl)piperazin-1-yl]-3-pyridinyl]carbamoyl]phenyl]-4-(2-piperidin-1-ylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide?
The InChIKey is JLWMQYIDKOPWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H80Cl4N14O6/c1-48-31-60(90(82-48)47-67(93)85-23-17-50(18-24-85)61-15-7-8-16-62(61)79-70(94)51-13-5-2-6-14-51)34-49-32-53(37-56(73)33-49)71(95)81-64-40-59(76)42-78-69(64)89-30-29-88(66(92)46-84-21-11-4-12-22-84)43-55(44-89)52-35-54(38-57(74)36-52)72(96)80-63-39-58(75)41-77-68(63)87-27-25-86(26-28-87)65(91)45-83-19-9-3-10-20-83/h2,5-8,13-16,31-33,35-42,50,55H,3-4,9-12,17-30,34,43-47H2,1H3,(H,79,94)(H,80,96)(H,81,95).
What are the key properties of 3-[[2-[2-[4-(2-benzamidophenyl)piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]methyl]-5-chloro-N-[5-chloro-2-[6-[3-chloro-5-[[5-chloro-2-[4-(2-piperidin-1-ylacetyl)piperazin-1-yl]-3-pyridinyl]carbamoyl]phenyl]-4-(2-piperidin-1-ylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide?
3-[[2-[2-[4-(2-benzamidophenyl)piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]methyl]-5-chloro-N-[5-chloro-2-[6-[3-chloro-5-[[5-chloro-2-[4-(2-piperidin-1-ylacetyl)piperazin-1-yl]-3-pyridinyl]carbamoyl]phenyl]-4-(2-piperidin-1-ylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide has a molecular weight of 1379.34 g/mol, XLogP of 11.40, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-[4-(2-benzamidophenyl)piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]methyl]-5-chloro-N-[5-chloro-2-[6-[3-chloro-5-[[5-chloro-2-[4-(2-piperidin-1-ylacetyl)piperazin-1-yl]-3-pyridinyl]carbamoyl]phenyl]-4-(2-piperidin-1-ylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 90980190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).