1-[4-(3-aminoimidazo[1,5-a]pyridin-8-yl)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea

C21H16F3N5O2 — CID 25135088

IUPAC1-[4-(3-aminoimidazo[1,5-a]pyridin-8-yl)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea
SMILESNc1ncc2c(-c3ccc(NC(=O)Nc4cccc(OC(F)(F)F)c4)cc3)cccn12
InChIInChI=1S/C21H16F3N5O2/c22-21(23,24)31-16-4-1-3-15(11-16)28-20(30)27-14-8-6-13(7-9-14)17-5-2-10-29-18(17)12-26-19(29)25/h1-12H,(H2,25,26)(H2,27,28,30)
InChIKeyZXXQCMFNVHXICM-UHFFFAOYSA-N
MW427.39 g/mol
LogP5.13
Rot. Bonds4

About 1-[4-(3-aminoimidazo[1,5-a]pyridin-8-yl)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea

1-[4-(3-aminoimidazo[1,5-a]pyridin-8-yl)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea (PubChem CID 25135088) has the molecular formula C21H16F3N5O2 and a molecular weight of 427.39 g/mol. Its IUPAC name is 1-[4-(3-aminoimidazo[1,5-a]pyridin-8-yl)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[4-(3-aminoimidazo[1,5-a]pyridin-8-yl)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea
PubChem CID25135088
Molecular FormulaC21H16F3N5O2
Molecular Weight427.39 g/mol
Exact Mass427.13
IUPAC Name1-[4-(3-aminoimidazo[1,5-a]pyridin-8-yl)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea
SMILESNc1ncc2c(-c3ccc(NC(=O)Nc4cccc(OC(F)(F)F)c4)cc3)cccn12
InChIInChI=1S/C21H16F3N5O2/c22-21(23,24)31-16-4-1-3-15(11-16)28-20(30)27-14-8-6-13(7-9-14)17-5-2-10-29-18(17)12-26-19(29)25/h1-12H,(H2,25,26)(H2,27,28,30)
InChIKeyZXXQCMFNVHXICM-UHFFFAOYSA-N
XLogP5.13
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.39
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-amino-4-pyridinyl)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 142716778
N-[4-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]acetamide
CID 68563416
1-ethyl-3-[3-(trifluoromethoxy)phenyl]urea
CID 58817774
1-[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]-3-(3-methoxyphenyl)urea
CID 86566940
2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 62489908
1-[(2R)-1-hydroxypropan-2-yl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 94818397
1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 142602260
1-[4-[6-(2-pyrrolidin-1-ylethylamino)-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 51040340
1-[4-[2-[ethyl(piperidin-1-yl)amino]-1,3-dihydroindazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 174719132
2-chloro-N-[[3-(trifluoromethoxy)phenyl]carbamoyl]propanamide
CID 43328961
1-[4-[6-[2-(2-methoxyethoxy)ethylamino]-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 51040341
2,2-dimethyl-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 60725225

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminoimidazo[1,5-a]pyridin-8-yl)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[4-(3-aminoimidazo[1,5-a]pyridin-8-yl)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea (CID 25135088) is 1-[4-(3-aminoimidazo[1,5-a]pyridin-8-yl)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[4-(3-aminoimidazo[1,5-a]pyridin-8-yl)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[4-(3-aminoimidazo[1,5-a]pyridin-8-yl)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea is Nc1ncc2c(-c3ccc(NC(=O)Nc4cccc(OC(F)(F)F)c4)cc3)cccn12.
What is the InChIKey of 1-[4-(3-aminoimidazo[1,5-a]pyridin-8-yl)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea?
The InChIKey is ZXXQCMFNVHXICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2/c22-21(23,24)31-16-4-1-3-15(11-16)28-20(30)27-14-8-6-13(7-9-14)17-5-2-10-29-18(17)12-26-19(29)25/h1-12H,(H2,25,26)(H2,27,28,30).
What are the key properties of 1-[4-(3-aminoimidazo[1,5-a]pyridin-8-yl)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea?
1-[4-(3-aminoimidazo[1,5-a]pyridin-8-yl)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea has a molecular weight of 427.39 g/mol, XLogP of 5.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminoimidazo[1,5-a]pyridin-8-yl)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 25135088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).