1-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C32H30F3N7O2 — CID 70832301

IUPAC1-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(-c2cccc3nc(Nc4ccc(OCCN5CCCC5)cc4)nn23)c1
InChIInChI=1S/C32H30F3N7O2/c33-32(34,35)23-9-11-25(12-10-23)37-31(43)38-26-6-3-5-22(21-26)28-7-4-8-29-39-30(40-42(28)29)36-24-13-15-27(16-14-24)44-20-19-41-17-1-2-18-41/h3-16,21H,1-2,17-20H2,(H,36,40)(H2,37,38,43)
InChIKeyLHRLENLDKNURGU-UHFFFAOYSA-N
MW601.63 g/mol
LogP7.28
Rot. Bonds9

About 1-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 70832301) has the molecular formula C32H30F3N7O2 and a molecular weight of 601.63 g/mol. Its IUPAC name is 1-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID70832301
Molecular FormulaC32H30F3N7O2
Molecular Weight601.63 g/mol
Exact Mass601.24
IUPAC Name1-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(-c2cccc3nc(Nc4ccc(OCCN5CCCC5)cc4)nn23)c1
InChIInChI=1S/C32H30F3N7O2/c33-32(34,35)23-9-11-25(12-10-23)37-31(43)38-26-6-3-5-22(21-26)28-7-4-8-29-39-30(40-42(28)29)36-24-13-15-27(16-14-24)44-20-19-41-17-1-2-18-41/h3-16,21H,1-2,17-20H2,(H,36,40)(H2,37,38,43)
InChIKeyLHRLENLDKNURGU-UHFFFAOYSA-N
XLogP7.28
TPSA95.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.63
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 70832301) is 1-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(-c2cccc3nc(Nc4ccc(OCCN5CCCC5)cc4)nn23)c1.
What is the InChIKey of 1-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is LHRLENLDKNURGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N7O2/c33-32(34,35)23-9-11-25(12-10-23)37-31(43)38-26-6-3-5-22(21-26)28-7-4-8-29-39-30(40-42(28)29)36-24-13-15-27(16-14-24)44-20-19-41-17-1-2-18-41/h3-16,21H,1-2,17-20H2,(H,36,40)(H2,37,38,43).
What are the key properties of 1-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 601.63 g/mol, XLogP of 7.28, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 70832301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).