1-[3-[7-[3-(oxan-4-ylamino)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C27H26F3N5O2 — CID 59320974

IUPAC1-[3-[7-[3-(oxan-4-ylamino)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4cccc(NC5CCOCC5)c4)ccn23)c1
InChIInChI=1S/C27H26F3N5O2/c28-27(29,30)17-32-26(36)34-23-6-2-4-20(14-23)24-16-31-25-15-19(7-10-35(24)25)18-3-1-5-22(13-18)33-21-8-11-37-12-9-21/h1-7,10,13-16,21,33H,8-9,11-12,17H2,(H2,32,34,36)
InChIKeySGFAZVGHKGZWAH-UHFFFAOYSA-N
MW509.53 g/mol
LogP5.94
Rot. Bonds6

About 1-[3-[7-[3-(oxan-4-ylamino)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-[3-(oxan-4-ylamino)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 59320974) has the molecular formula C27H26F3N5O2 and a molecular weight of 509.53 g/mol. Its IUPAC name is 1-[3-[7-[3-(oxan-4-ylamino)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-[3-(oxan-4-ylamino)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID59320974
Molecular FormulaC27H26F3N5O2
Molecular Weight509.53 g/mol
Exact Mass509.20
IUPAC Name1-[3-[7-[3-(oxan-4-ylamino)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4cccc(NC5CCOCC5)c4)ccn23)c1
InChIInChI=1S/C27H26F3N5O2/c28-27(29,30)17-32-26(36)34-23-6-2-4-20(14-23)24-16-31-25-15-19(7-10-35(24)25)18-3-1-5-22(13-18)33-21-8-11-37-12-9-21/h1-7,10,13-16,21,33H,8-9,11-12,17H2,(H2,32,34,36)
InChIKeySGFAZVGHKGZWAH-UHFFFAOYSA-N
XLogP5.94
TPSA79.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[3-(oxan-4-ylamino)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-[3-(oxan-4-ylamino)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 59320974) is 1-[3-[7-[3-(oxan-4-ylamino)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[7-[3-(oxan-4-ylamino)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-[3-(oxan-4-ylamino)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4cccc(NC5CCOCC5)c4)ccn23)c1.
What is the InChIKey of 1-[3-[7-[3-(oxan-4-ylamino)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is SGFAZVGHKGZWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O2/c28-27(29,30)17-32-26(36)34-23-6-2-4-20(14-23)24-16-31-25-15-19(7-10-35(24)25)18-3-1-5-22(13-18)33-21-8-11-37-12-9-21/h1-7,10,13-16,21,33H,8-9,11-12,17H2,(H2,32,34,36).
What are the key properties of 1-[3-[7-[3-(oxan-4-ylamino)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-[3-(oxan-4-ylamino)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 509.53 g/mol, XLogP of 5.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[3-(oxan-4-ylamino)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 59320974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).