N-[4-chloro-2-[1-[3-chloro-2-[5-[[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]carbamoyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazol-1-yl]-4-pyridinyl]propan-2-ylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide

C45H36Cl4F6N18O4 — CID 126603411

IUPACN-[4-chloro-2-[1-[3-chloro-2-[5-[[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]carbamoyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazol-1-yl]-4-pyridinyl]propan-2-ylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide
SMILESCCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Cn2nnnc2C(F)(F)F)nn1-c1nccc(CC(C)NC(=O)c2cc(Cl)cc(C)c2NC(=O)c2cc(Cn3nnnc3C(F)(F)F)nn2-c2ncccc2Cl)c1Cl
InChIInChI=1S/C45H36Cl4F6N18O4/c1-5-56-38(74)28-14-24(46)11-20(2)34(28)60-41(77)32-17-27(19-71-43(45(53,54)55)63-67-69-71)65-73(32)37-33(49)23(8-10-58-37)13-22(4)59-39(75)29-15-25(47)12-21(3)35(29)61-40(76)31-16-26(18-70-42(44(50,51)52)62-66-68-70)64-72(31)36-30(48)7-6-9-57-36/h6-12,14-17,22H,5,13,18-19H2,1-4H3,(H,56,74)(H,59,75)(H,60,77)(H,61,76)
InChIKeyATTRHPZFWLSDMV-UHFFFAOYSA-N
MW1148.70 g/mol
LogP7.80
Rot. Bonds16

About N-[4-chloro-2-[1-[3-chloro-2-[5-[[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]carbamoyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazol-1-yl]-4-pyridinyl]propan-2-ylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide

N-[4-chloro-2-[1-[3-chloro-2-[5-[[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]carbamoyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazol-1-yl]-4-pyridinyl]propan-2-ylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide (PubChem CID 126603411) has the molecular formula C45H36Cl4F6N18O4 and a molecular weight of 1148.70 g/mol. Its IUPAC name is N-[4-chloro-2-[1-[3-chloro-2-[5-[[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]carbamoyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazol-1-yl]-4-pyridinyl]propan-2-ylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-[1-[3-chloro-2-[5-[[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]carbamoyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazol-1-yl]-4-pyridinyl]propan-2-ylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide
PubChem CID126603411
Molecular FormulaC45H36Cl4F6N18O4
Molecular Weight1148.70 g/mol
Exact Mass1146.18
IUPAC NameN-[4-chloro-2-[1-[3-chloro-2-[5-[[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]carbamoyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazol-1-yl]-4-pyridinyl]propan-2-ylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide
SMILESCCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Cn2nnnc2C(F)(F)F)nn1-c1nccc(CC(C)NC(=O)c2cc(Cl)cc(C)c2NC(=O)c2cc(Cn3nnnc3C(F)(F)F)nn2-c2ncccc2Cl)c1Cl
InChIInChI=1S/C45H36Cl4F6N18O4/c1-5-56-38(74)28-14-24(46)11-20(2)34(28)60-41(77)32-17-27(19-71-43(45(53,54)55)63-67-69-71)65-73(32)37-33(49)23(8-10-58-37)13-22(4)59-39(75)29-15-25(47)12-21(3)35(29)61-40(76)31-16-26(18-70-42(44(50,51)52)62-66-68-70)64-72(31)36-30(48)7-6-9-57-36/h6-12,14-17,22H,5,13,18-19H2,1-4H3,(H,56,74)(H,59,75)(H,60,77)(H,61,76)
InChIKeyATTRHPZFWLSDMV-UHFFFAOYSA-N
XLogP7.80
TPSA265.02 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001148.70
LogP ≤ 57.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze N-[4-chloro-2-[1-[3-chloro-2-[5-[[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]carbamoyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazol-1-yl]-4-pyridinyl]propan-2-ylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[1-[3-chloro-2-[5-[[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]carbamoyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazol-1-yl]-4-pyridinyl]propan-2-ylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide?
The IUPAC name of N-[4-chloro-2-[1-[3-chloro-2-[5-[[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]carbamoyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazol-1-yl]-4-pyridinyl]propan-2-ylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide (CID 126603411) is N-[4-chloro-2-[1-[3-chloro-2-[5-[[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]carbamoyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazol-1-yl]-4-pyridinyl]propan-2-ylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-chloro-2-[1-[3-chloro-2-[5-[[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]carbamoyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazol-1-yl]-4-pyridinyl]propan-2-ylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-[4-chloro-2-[1-[3-chloro-2-[5-[[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]carbamoyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazol-1-yl]-4-pyridinyl]propan-2-ylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide is CCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Cn2nnnc2C(F)(F)F)nn1-c1nccc(CC(C)NC(=O)c2cc(Cl)cc(C)c2NC(=O)c2cc(Cn3nnnc3C(F)(F)F)nn2-c2ncccc2Cl)c1Cl.
What is the InChIKey of N-[4-chloro-2-[1-[3-chloro-2-[5-[[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]carbamoyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazol-1-yl]-4-pyridinyl]propan-2-ylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is ATTRHPZFWLSDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36Cl4F6N18O4/c1-5-56-38(74)28-14-24(46)11-20(2)34(28)60-41(77)32-17-27(19-71-43(45(53,54)55)63-67-69-71)65-73(32)37-33(49)23(8-10-58-37)13-22(4)59-39(75)29-15-25(47)12-21(3)35(29)61-40(76)31-16-26(18-70-42(44(50,51)52)62-66-68-70)64-72(31)36-30(48)7-6-9-57-36/h6-12,14-17,22H,5,13,18-19H2,1-4H3,(H,56,74)(H,59,75)(H,60,77)(H,61,76).
What are the key properties of N-[4-chloro-2-[1-[3-chloro-2-[5-[[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]carbamoyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazol-1-yl]-4-pyridinyl]propan-2-ylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide?
N-[4-chloro-2-[1-[3-chloro-2-[5-[[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]carbamoyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazol-1-yl]-4-pyridinyl]propan-2-ylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 1148.70 g/mol, XLogP of 7.80, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[1-[3-chloro-2-[5-[[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]carbamoyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazol-1-yl]-4-pyridinyl]propan-2-ylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 126603411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).