1-[1-[(2-amino-4-pyridinyl)methyl]-5-fluoroindol-4-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea

C23H19F4N5O2 — CID 11525724

IUPAC1-[1-[(2-amino-4-pyridinyl)methyl]-5-fluoroindol-4-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1c(F)ccc2c1ccn2Cc1ccnc(N)c1
InChIInChI=1S/C23H19F4N5O2/c1-34-19-5-2-14(23(25,26)27)11-17(19)30-22(33)31-21-15-7-9-32(18(15)4-3-16(21)24)12-13-6-8-29-20(28)10-13/h2-11H,12H2,1H3,(H2,28,29)(H2,30,31,33)
InChIKeyDXZDSPXDYQWJNW-UHFFFAOYSA-N
MW473.43 g/mol
LogP5.48
Rot. Bonds5

About 1-[1-[(2-amino-4-pyridinyl)methyl]-5-fluoroindol-4-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea

1-[1-[(2-amino-4-pyridinyl)methyl]-5-fluoroindol-4-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea (PubChem CID 11525724) has the molecular formula C23H19F4N5O2 and a molecular weight of 473.43 g/mol. Its IUPAC name is 1-[1-[(2-amino-4-pyridinyl)methyl]-5-fluoroindol-4-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-[(2-amino-4-pyridinyl)methyl]-5-fluoroindol-4-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
PubChem CID11525724
Molecular FormulaC23H19F4N5O2
Molecular Weight473.43 g/mol
Exact Mass473.15
IUPAC Name1-[1-[(2-amino-4-pyridinyl)methyl]-5-fluoroindol-4-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1c(F)ccc2c1ccn2Cc1ccnc(N)c1
InChIInChI=1S/C23H19F4N5O2/c1-34-19-5-2-14(23(25,26)27)11-17(19)30-22(33)31-21-15-7-9-32(18(15)4-3-16(21)24)12-13-6-8-29-20(28)10-13/h2-11H,12H2,1H3,(H2,28,29)(H2,30,31,33)
InChIKeyDXZDSPXDYQWJNW-UHFFFAOYSA-N
XLogP5.48
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.43
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-amino-4-pyridinyl)methyl]-5-fluoroindol-4-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-[(2-amino-4-pyridinyl)methyl]-5-fluoroindol-4-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea (CID 11525724) is 1-[1-[(2-amino-4-pyridinyl)methyl]-5-fluoroindol-4-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-[(2-amino-4-pyridinyl)methyl]-5-fluoroindol-4-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-[(2-amino-4-pyridinyl)methyl]-5-fluoroindol-4-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea is COc1ccc(C(F)(F)F)cc1NC(=O)Nc1c(F)ccc2c1ccn2Cc1ccnc(N)c1.
What is the InChIKey of 1-[1-[(2-amino-4-pyridinyl)methyl]-5-fluoroindol-4-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea?
The InChIKey is DXZDSPXDYQWJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N5O2/c1-34-19-5-2-14(23(25,26)27)11-17(19)30-22(33)31-21-15-7-9-32(18(15)4-3-16(21)24)12-13-6-8-29-20(28)10-13/h2-11H,12H2,1H3,(H2,28,29)(H2,30,31,33).
What are the key properties of 1-[1-[(2-amino-4-pyridinyl)methyl]-5-fluoroindol-4-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea?
1-[1-[(2-amino-4-pyridinyl)methyl]-5-fluoroindol-4-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea has a molecular weight of 473.43 g/mol, XLogP of 5.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-amino-4-pyridinyl)methyl]-5-fluoroindol-4-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11525724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).