1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-[[2-(pyridin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea

C27H20F4N6O — CID 58703461

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-[[2-(pyridin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea
SMILESO=C(Nc1cc(C(F)(F)F)ccc1F)Nc1cccc2c1ccn2Cc1ccnc(Nc2ccccn2)c1
InChIInChI=1S/C27H20F4N6O/c28-20-8-7-18(27(29,30)31)15-22(20)35-26(38)34-21-4-3-5-23-19(21)10-13-37(23)16-17-9-12-33-25(14-17)36-24-6-1-2-11-32-24/h1-15H,16H2,(H,32,33,36)(H2,34,35,38)
InChIKeyLOAMWSUGNVHLDO-UHFFFAOYSA-N
MW520.49 g/mol
LogP7.03
Rot. Bonds6

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-[[2-(pyridin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-[[2-(pyridin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea (PubChem CID 58703461) has the molecular formula C27H20F4N6O and a molecular weight of 520.49 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-[[2-(pyridin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-[[2-(pyridin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea
PubChem CID58703461
Molecular FormulaC27H20F4N6O
Molecular Weight520.49 g/mol
Exact Mass520.16
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-[[2-(pyridin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea
SMILESO=C(Nc1cc(C(F)(F)F)ccc1F)Nc1cccc2c1ccn2Cc1ccnc(Nc2ccccn2)c1
InChIInChI=1S/C27H20F4N6O/c28-20-8-7-18(27(29,30)31)15-22(20)35-26(38)34-21-4-3-5-23-19(21)10-13-37(23)16-17-9-12-33-25(14-17)36-24-6-1-2-11-32-24/h1-15H,16H2,(H,32,33,36)(H2,34,35,38)
InChIKeyLOAMWSUGNVHLDO-UHFFFAOYSA-N
XLogP7.03
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.49
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-[[2-(pyridin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-[[2-(pyridin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea (CID 58703461) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-[[2-(pyridin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-[[2-(pyridin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-[[2-(pyridin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea is O=C(Nc1cc(C(F)(F)F)ccc1F)Nc1cccc2c1ccn2Cc1ccnc(Nc2ccccn2)c1.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-[[2-(pyridin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea?
The InChIKey is LOAMWSUGNVHLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4N6O/c28-20-8-7-18(27(29,30)31)15-22(20)35-26(38)34-21-4-3-5-23-19(21)10-13-37(23)16-17-9-12-33-25(14-17)36-24-6-1-2-11-32-24/h1-15H,16H2,(H,32,33,36)(H2,34,35,38).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-[[2-(pyridin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-[[2-(pyridin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea has a molecular weight of 520.49 g/mol, XLogP of 7.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-[[2-(pyridin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea is sourced from PubChem (CID 58703461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).