1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]urea

C24H22F3N5O3 — CID 11627218

IUPAC1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]urea
SMILESCOc1cc(OC)c(C(F)(F)F)cc1NC(=O)Nc1cccc2c1ccn2Cc1ccnc(N)c1
InChIInChI=1S/C24H22F3N5O3/c1-34-20-12-21(35-2)18(11-16(20)24(25,26)27)31-23(33)30-17-4-3-5-19-15(17)7-9-32(19)13-14-6-8-29-22(28)10-14/h3-12H,13H2,1-2H3,(H2,28,29)(H2,30,31,33)
InChIKeyHPHNINSVVJJJHJ-UHFFFAOYSA-N
MW485.47 g/mol
LogP5.35
Rot. Bonds6

About 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]urea

1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]urea (PubChem CID 11627218) has the molecular formula C24H22F3N5O3 and a molecular weight of 485.47 g/mol. Its IUPAC name is 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]urea
PubChem CID11627218
Molecular FormulaC24H22F3N5O3
Molecular Weight485.47 g/mol
Exact Mass485.17
IUPAC Name1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]urea
SMILESCOc1cc(OC)c(C(F)(F)F)cc1NC(=O)Nc1cccc2c1ccn2Cc1ccnc(N)c1
InChIInChI=1S/C24H22F3N5O3/c1-34-20-12-21(35-2)18(11-16(20)24(25,26)27)31-23(33)30-17-4-3-5-19-15(17)7-9-32(19)13-14-6-8-29-22(28)10-14/h3-12H,13H2,1-2H3,(H2,28,29)(H2,30,31,33)
InChIKeyHPHNINSVVJJJHJ-UHFFFAOYSA-N
XLogP5.35
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.47
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]urea (CID 11627218) is 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]urea is COc1cc(OC)c(C(F)(F)F)cc1NC(=O)Nc1cccc2c1ccn2Cc1ccnc(N)c1.
What is the InChIKey of 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]urea?
The InChIKey is HPHNINSVVJJJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O3/c1-34-20-12-21(35-2)18(11-16(20)24(25,26)27)31-23(33)30-17-4-3-5-19-15(17)7-9-32(19)13-14-6-8-29-22(28)10-14/h3-12H,13H2,1-2H3,(H2,28,29)(H2,30,31,33).
What are the key properties of 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]urea?
1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]urea has a molecular weight of 485.47 g/mol, XLogP of 5.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-amino-4-pyridinyl)methyl]indol-4-yl]-3-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11627218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).