1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea

C22H17F3N4O — CID 141145756

IUPAC1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(-c3c[nH]c4cccnc34)cc2)cc1C(F)(F)F
InChIInChI=1S/C22H17F3N4O/c1-13-4-7-16(11-18(13)22(23,24)25)29-21(30)28-15-8-5-14(6-9-15)17-12-27-19-3-2-10-26-20(17)19/h2-12,27H,1H3,(H2,28,29,30)
InChIKeyKUZDCBGBBRBWCL-UHFFFAOYSA-N
MW410.40 g/mol
LogP6.20
Rot. Bonds3

About 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea

1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea (PubChem CID 141145756) has the molecular formula C22H17F3N4O and a molecular weight of 410.40 g/mol. Its IUPAC name is 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea
PubChem CID141145756
Molecular FormulaC22H17F3N4O
Molecular Weight410.40 g/mol
Exact Mass410.14
IUPAC Name1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(-c3c[nH]c4cccnc34)cc2)cc1C(F)(F)F
InChIInChI=1S/C22H17F3N4O/c1-13-4-7-16(11-18(13)22(23,24)25)29-21(30)28-15-8-5-14(6-9-15)17-12-27-19-3-2-10-26-20(17)19/h2-12,27H,1H3,(H2,28,29,30)
InChIKeyKUZDCBGBBRBWCL-UHFFFAOYSA-N
XLogP6.20
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.40
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea?
The IUPAC name of 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea (CID 141145756) is 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea.
What is the SMILES notation for 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea?
The canonical SMILES for 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(-c3c[nH]c4cccnc34)cc2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea?
The InChIKey is KUZDCBGBBRBWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O/c1-13-4-7-16(11-18(13)22(23,24)25)29-21(30)28-15-8-5-14(6-9-15)17-12-27-19-3-2-10-26-20(17)19/h2-12,27H,1H3,(H2,28,29,30).
What are the key properties of 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea?
1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea has a molecular weight of 410.40 g/mol, XLogP of 6.20, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea is sourced from PubChem (CID 141145756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).