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

C47H36Cl2F6N20O4 — CID 126603421

IUPACN-[2-[1-[3-chloro-2-[5-[[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]carbamoyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazol-1-yl]-4-pyridinyl]propan-2-ylcarbamoyl]-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide
SMILESCCNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Cn2nnnc2C(F)(F)F)nn1-c1nccc(CC(C)NC(=O)c2cc(C#N)cc(C)c2NC(=O)c2cc(Cn3nnnc3C(F)(F)F)nn2-c2ncccc2Cl)c1Cl
InChIInChI=1S/C47H36Cl2F6N20O4/c1-5-58-40(76)30-14-25(18-56)11-22(2)36(30)62-43(79)34-17-29(21-73-45(47(53,54)55)65-69-71-73)67-75(34)39-35(49)27(8-10-60-39)13-24(4)61-41(77)31-15-26(19-57)12-23(3)37(31)63-42(78)33-16-28(20-72-44(46(50,51)52)64-68-70-72)66-74(33)38-32(48)7-6-9-59-38/h6-12,14-17,24H,5,13,20-21H2,1-4H3,(H,58,76)(H,61,77)(H,62,79)(H,63,78)
InChIKeyQWQYBHJZLHHMIQ-UHFFFAOYSA-N
MW1129.83 g/mol
LogP6.24
Rot. Bonds16

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

N-[2-[1-[3-chloro-2-[5-[[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]carbamoyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazol-1-yl]-4-pyridinyl]propan-2-ylcarbamoyl]-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide (PubChem CID 126603421) has the molecular formula C47H36Cl2F6N20O4 and a molecular weight of 1129.83 g/mol. Its IUPAC name is N-[2-[1-[3-chloro-2-[5-[[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]carbamoyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazol-1-yl]-4-pyridinyl]propan-2-ylcarbamoyl]-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[1-[3-chloro-2-[5-[[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]carbamoyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazol-1-yl]-4-pyridinyl]propan-2-ylcarbamoyl]-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide
PubChem CID126603421
Molecular FormulaC47H36Cl2F6N20O4
Molecular Weight1129.83 g/mol
Exact Mass1128.25
IUPAC NameN-[2-[1-[3-chloro-2-[5-[[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]carbamoyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazol-1-yl]-4-pyridinyl]propan-2-ylcarbamoyl]-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide
SMILESCCNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Cn2nnnc2C(F)(F)F)nn1-c1nccc(CC(C)NC(=O)c2cc(C#N)cc(C)c2NC(=O)c2cc(Cn3nnnc3C(F)(F)F)nn2-c2ncccc2Cl)c1Cl
InChIInChI=1S/C47H36Cl2F6N20O4/c1-5-58-40(76)30-14-25(18-56)11-22(2)36(30)62-43(79)34-17-29(21-73-45(47(53,54)55)65-69-71-73)67-75(34)39-35(49)27(8-10-60-39)13-24(4)61-41(77)31-15-26(19-57)12-23(3)37(31)63-42(78)33-16-28(20-72-44(46(50,51)52)64-68-70-72)66-74(33)38-32(48)7-6-9-59-38/h6-12,14-17,24H,5,13,20-21H2,1-4H3,(H,58,76)(H,61,77)(H,62,79)(H,63,78)
InChIKeyQWQYBHJZLHHMIQ-UHFFFAOYSA-N
XLogP6.24
TPSA312.60 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.83
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze N-[2-[1-[3-chloro-2-[5-[[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]carbamoyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazol-1-yl]-4-pyridinyl]propan-2-ylcarbamoyl]-4-cyano-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-[2-[1-[3-chloro-2-[5-[[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]carbamoyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazol-1-yl]-4-pyridinyl]propan-2-ylcarbamoyl]-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide?
The IUPAC name of N-[2-[1-[3-chloro-2-[5-[[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]carbamoyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazol-1-yl]-4-pyridinyl]propan-2-ylcarbamoyl]-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide (CID 126603421) is N-[2-[1-[3-chloro-2-[5-[[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]carbamoyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazol-1-yl]-4-pyridinyl]propan-2-ylcarbamoyl]-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-[1-[3-chloro-2-[5-[[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]carbamoyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazol-1-yl]-4-pyridinyl]propan-2-ylcarbamoyl]-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-[2-[1-[3-chloro-2-[5-[[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]carbamoyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazol-1-yl]-4-pyridinyl]propan-2-ylcarbamoyl]-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide is CCNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Cn2nnnc2C(F)(F)F)nn1-c1nccc(CC(C)NC(=O)c2cc(C#N)cc(C)c2NC(=O)c2cc(Cn3nnnc3C(F)(F)F)nn2-c2ncccc2Cl)c1Cl.
What is the InChIKey of N-[2-[1-[3-chloro-2-[5-[[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]carbamoyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazol-1-yl]-4-pyridinyl]propan-2-ylcarbamoyl]-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is QWQYBHJZLHHMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36Cl2F6N20O4/c1-5-58-40(76)30-14-25(18-56)11-22(2)36(30)62-43(79)34-17-29(21-73-45(47(53,54)55)65-69-71-73)67-75(34)39-35(49)27(8-10-60-39)13-24(4)61-41(77)31-15-26(19-57)12-23(3)37(31)63-42(78)33-16-28(20-72-44(46(50,51)52)64-68-70-72)66-74(33)38-32(48)7-6-9-59-38/h6-12,14-17,24H,5,13,20-21H2,1-4H3,(H,58,76)(H,61,77)(H,62,79)(H,63,78).
What are the key properties of N-[2-[1-[3-chloro-2-[5-[[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]carbamoyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazol-1-yl]-4-pyridinyl]propan-2-ylcarbamoyl]-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide?
N-[2-[1-[3-chloro-2-[5-[[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]carbamoyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazol-1-yl]-4-pyridinyl]propan-2-ylcarbamoyl]-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 1129.83 g/mol, XLogP of 6.24, 16 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[3-chloro-2-[5-[[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]carbamoyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazol-1-yl]-4-pyridinyl]propan-2-ylcarbamoyl]-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 126603421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).