4-(1H-pyrrolo[3,2-c]pyridin-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]benzamide

C20H16F3N5O — CID 169304013

IUPAC4-(1H-pyrrolo[3,2-c]pyridin-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]benzamide
SMILESO=C(NCc1cnn(CC(F)(F)F)c1)c1ccc(-c2nccc3[nH]ccc23)cc1
InChIInChI=1S/C20H16F3N5O/c21-20(22,23)12-28-11-13(10-27-28)9-26-19(29)15-3-1-14(2-4-15)18-16-5-7-24-17(16)6-8-25-18/h1-8,10-11,24H,9,12H2,(H,26,29)
InChIKeyYHGJETTVGMFAIG-UHFFFAOYSA-N
MW399.38 g/mol
LogP3.92
Rot. Bonds5

About 4-(1H-pyrrolo[3,2-c]pyridin-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]benzamide

4-(1H-pyrrolo[3,2-c]pyridin-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]benzamide (PubChem CID 169304013) has the molecular formula C20H16F3N5O and a molecular weight of 399.38 g/mol. Its IUPAC name is 4-(1H-pyrrolo[3,2-c]pyridin-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(1H-pyrrolo[3,2-c]pyridin-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]benzamide
PubChem CID169304013
Molecular FormulaC20H16F3N5O
Molecular Weight399.38 g/mol
Exact Mass399.13
IUPAC Name4-(1H-pyrrolo[3,2-c]pyridin-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]benzamide
SMILESO=C(NCc1cnn(CC(F)(F)F)c1)c1ccc(-c2nccc3[nH]ccc23)cc1
InChIInChI=1S/C20H16F3N5O/c21-20(22,23)12-28-11-13(10-27-28)9-26-19(29)15-3-1-14(2-4-15)18-16-5-7-24-17(16)6-8-25-18/h1-8,10-11,24H,9,12H2,(H,26,29)
InChIKeyYHGJETTVGMFAIG-UHFFFAOYSA-N
XLogP3.92
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-pyrrolo[3,2-c]pyridin-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]benzamide?
The IUPAC name of 4-(1H-pyrrolo[3,2-c]pyridin-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]benzamide (CID 169304013) is 4-(1H-pyrrolo[3,2-c]pyridin-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]benzamide.
What is the SMILES notation for 4-(1H-pyrrolo[3,2-c]pyridin-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]benzamide?
The canonical SMILES for 4-(1H-pyrrolo[3,2-c]pyridin-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]benzamide is O=C(NCc1cnn(CC(F)(F)F)c1)c1ccc(-c2nccc3[nH]ccc23)cc1.
What is the InChIKey of 4-(1H-pyrrolo[3,2-c]pyridin-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]benzamide?
The InChIKey is YHGJETTVGMFAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O/c21-20(22,23)12-28-11-13(10-27-28)9-26-19(29)15-3-1-14(2-4-15)18-16-5-7-24-17(16)6-8-25-18/h1-8,10-11,24H,9,12H2,(H,26,29).
What are the key properties of 4-(1H-pyrrolo[3,2-c]pyridin-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]benzamide?
4-(1H-pyrrolo[3,2-c]pyridin-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]benzamide has a molecular weight of 399.38 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-pyrrolo[3,2-c]pyridin-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]benzamide is sourced from PubChem (CID 169304013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).