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

C17H16F3N5O — CID 146641868

IUPAC1-(1H-pyrrolo[3,2-c]pyridin-3-yl)-3-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]urea
SMILESO=C(Nc1ccc(CNCC(F)(F)F)cc1)Nc1c[nH]c2ccncc12
InChIInChI=1S/C17H16F3N5O/c18-17(19,20)10-22-7-11-1-3-12(4-2-11)24-16(26)25-15-9-23-14-5-6-21-8-13(14)15/h1-6,8-9,22-23H,7,10H2,(H2,24,25,26)
InChIKeyFAIXMANZIZJXIX-UHFFFAOYSA-N
MW363.34 g/mol
LogP3.86
Rot. Bonds5

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

1-(1H-pyrrolo[3,2-c]pyridin-3-yl)-3-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]urea (PubChem CID 146641868) has the molecular formula C17H16F3N5O and a molecular weight of 363.34 g/mol. Its IUPAC name is 1-(1H-pyrrolo[3,2-c]pyridin-3-yl)-3-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]urea.

Molecular Properties

Compound Name1-(1H-pyrrolo[3,2-c]pyridin-3-yl)-3-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]urea
PubChem CID146641868
Molecular FormulaC17H16F3N5O
Molecular Weight363.34 g/mol
Exact Mass363.13
IUPAC Name1-(1H-pyrrolo[3,2-c]pyridin-3-yl)-3-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]urea
SMILESO=C(Nc1ccc(CNCC(F)(F)F)cc1)Nc1c[nH]c2ccncc12
InChIInChI=1S/C17H16F3N5O/c18-17(19,20)10-22-7-11-1-3-12(4-2-11)24-16(26)25-15-9-23-14-5-6-21-8-13(14)15/h1-6,8-9,22-23H,7,10H2,(H2,24,25,26)
InChIKeyFAIXMANZIZJXIX-UHFFFAOYSA-N
XLogP3.86
TPSA81.84 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrrolo[3,2-c]pyridin-3-yl)-3-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]urea?
The IUPAC name of 1-(1H-pyrrolo[3,2-c]pyridin-3-yl)-3-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]urea (CID 146641868) is 1-(1H-pyrrolo[3,2-c]pyridin-3-yl)-3-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]urea.
What is the SMILES notation for 1-(1H-pyrrolo[3,2-c]pyridin-3-yl)-3-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]urea?
The canonical SMILES for 1-(1H-pyrrolo[3,2-c]pyridin-3-yl)-3-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]urea is O=C(Nc1ccc(CNCC(F)(F)F)cc1)Nc1c[nH]c2ccncc12.
What is the InChIKey of 1-(1H-pyrrolo[3,2-c]pyridin-3-yl)-3-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]urea?
The InChIKey is FAIXMANZIZJXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O/c18-17(19,20)10-22-7-11-1-3-12(4-2-11)24-16(26)25-15-9-23-14-5-6-21-8-13(14)15/h1-6,8-9,22-23H,7,10H2,(H2,24,25,26).
What are the key properties of 1-(1H-pyrrolo[3,2-c]pyridin-3-yl)-3-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]urea?
1-(1H-pyrrolo[3,2-c]pyridin-3-yl)-3-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]urea has a molecular weight of 363.34 g/mol, XLogP of 3.86, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrrolo[3,2-c]pyridin-3-yl)-3-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]urea is sourced from PubChem (CID 146641868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).