1-[1-pyridin-4-yl-4-[5-[2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoylamino]imidazol-1-yl]-3-pyridinyl]imidazol-2-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

C48H32F6N16O4 — CID 162575962

IUPAC1-[1-pyridin-4-yl-4-[5-[2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoylamino]imidazol-1-yl]-3-pyridinyl]imidazol-2-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
SMILESO=C(Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)Nc1nccn1-c1cncc(-c2cn(-c3ccncc3)c(NC(=O)Nc3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)n2)c1
InChIInChI=1S/C48H32F6N16O4/c49-47(50,51)73-38-13-9-35(10-14-38)69-27-58-41(65-69)29-1-5-32(6-2-29)60-45(71)63-43-57-21-22-67(43)37-23-31(24-56-25-37)40-26-68(34-17-19-55-20-18-34)44(62-40)64-46(72)61-33-7-3-30(4-8-33)42-59-28-70(66-42)36-11-15-39(16-12-36)74-48(52,53)54/h1-28H,(H2,57,60,63,71)(H2,61,62,64,72)
InChIKeyMKDFTFQDTGLQHN-UHFFFAOYSA-N
MW1010.88 g/mol
LogP10.10
Rot. Bonds13

About 1-[1-pyridin-4-yl-4-[5-[2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoylamino]imidazol-1-yl]-3-pyridinyl]imidazol-2-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

1-[1-pyridin-4-yl-4-[5-[2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoylamino]imidazol-1-yl]-3-pyridinyl]imidazol-2-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 162575962) has the molecular formula C48H32F6N16O4 and a molecular weight of 1010.88 g/mol. Its IUPAC name is 1-[1-pyridin-4-yl-4-[5-[2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoylamino]imidazol-1-yl]-3-pyridinyl]imidazol-2-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-[1-pyridin-4-yl-4-[5-[2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoylamino]imidazol-1-yl]-3-pyridinyl]imidazol-2-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
PubChem CID162575962
Molecular FormulaC48H32F6N16O4
Molecular Weight1010.88 g/mol
Exact Mass1010.27
IUPAC Name1-[1-pyridin-4-yl-4-[5-[2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoylamino]imidazol-1-yl]-3-pyridinyl]imidazol-2-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
SMILESO=C(Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)Nc1nccn1-c1cncc(-c2cn(-c3ccncc3)c(NC(=O)Nc3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)n2)c1
InChIInChI=1S/C48H32F6N16O4/c49-47(50,51)73-38-13-9-35(10-14-38)69-27-58-41(65-69)29-1-5-32(6-2-29)60-45(71)63-43-57-21-22-67(43)37-23-31(24-56-25-37)40-26-68(34-17-19-55-20-18-34)44(62-40)64-46(72)61-33-7-3-30(4-8-33)42-59-28-70(66-42)36-11-15-39(16-12-36)74-48(52,53)54/h1-28H,(H2,57,60,63,71)(H2,61,62,64,72)
InChIKeyMKDFTFQDTGLQHN-UHFFFAOYSA-N
XLogP10.10
TPSA223.56 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.88
LogP ≤ 510.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 1-[1-pyridin-4-yl-4-[5-[2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoylamino]imidazol-1-yl]-3-pyridinyl]imidazol-2-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-pyridin-4-yl-4-[5-[2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoylamino]imidazol-1-yl]-3-pyridinyl]imidazol-2-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
The IUPAC name of 1-[1-pyridin-4-yl-4-[5-[2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoylamino]imidazol-1-yl]-3-pyridinyl]imidazol-2-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 162575962) is 1-[1-pyridin-4-yl-4-[5-[2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoylamino]imidazol-1-yl]-3-pyridinyl]imidazol-2-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.
What is the SMILES notation for 1-[1-pyridin-4-yl-4-[5-[2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoylamino]imidazol-1-yl]-3-pyridinyl]imidazol-2-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
The canonical SMILES for 1-[1-pyridin-4-yl-4-[5-[2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoylamino]imidazol-1-yl]-3-pyridinyl]imidazol-2-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is O=C(Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)Nc1nccn1-c1cncc(-c2cn(-c3ccncc3)c(NC(=O)Nc3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)n2)c1.
What is the InChIKey of 1-[1-pyridin-4-yl-4-[5-[2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoylamino]imidazol-1-yl]-3-pyridinyl]imidazol-2-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
The InChIKey is MKDFTFQDTGLQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32F6N16O4/c49-47(50,51)73-38-13-9-35(10-14-38)69-27-58-41(65-69)29-1-5-32(6-2-29)60-45(71)63-43-57-21-22-67(43)37-23-31(24-56-25-37)40-26-68(34-17-19-55-20-18-34)44(62-40)64-46(72)61-33-7-3-30(4-8-33)42-59-28-70(66-42)36-11-15-39(16-12-36)74-48(52,53)54/h1-28H,(H2,57,60,63,71)(H2,61,62,64,72).
What are the key properties of 1-[1-pyridin-4-yl-4-[5-[2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoylamino]imidazol-1-yl]-3-pyridinyl]imidazol-2-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
1-[1-pyridin-4-yl-4-[5-[2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoylamino]imidazol-1-yl]-3-pyridinyl]imidazol-2-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 1010.88 g/mol, XLogP of 10.10, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-pyridin-4-yl-4-[5-[2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoylamino]imidazol-1-yl]-3-pyridinyl]imidazol-2-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 162575962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).