N-[2-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-4-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide

C21H18F3N7O2 — CID 121231221

IUPACN-[2-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-4-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide
SMILESCC(C)n1cc(C(=O)c2cc(NC(=O)Cn3cc(C(F)(F)F)nn3)ccn2)c2cnccc21
InChIInChI=1S/C21H18F3N7O2/c1-12(2)31-9-15(14-8-25-5-4-17(14)31)20(33)16-7-13(3-6-26-16)27-19(32)11-30-10-18(28-29-30)21(22,23)24/h3-10,12H,11H2,1-2H3,(H,26,27,32)
InChIKeyUYDQAMVNHHREEJ-UHFFFAOYSA-N
MW457.42 g/mol
LogP3.49
Rot. Bonds6

About N-[2-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-4-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide

N-[2-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-4-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide (PubChem CID 121231221) has the molecular formula C21H18F3N7O2 and a molecular weight of 457.42 g/mol. Its IUPAC name is N-[2-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-4-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-4-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide
PubChem CID121231221
Molecular FormulaC21H18F3N7O2
Molecular Weight457.42 g/mol
Exact Mass457.15
IUPAC NameN-[2-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-4-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide
SMILESCC(C)n1cc(C(=O)c2cc(NC(=O)Cn3cc(C(F)(F)F)nn3)ccn2)c2cnccc21
InChIInChI=1S/C21H18F3N7O2/c1-12(2)31-9-15(14-8-25-5-4-17(14)31)20(33)16-7-13(3-6-26-16)27-19(32)11-30-10-18(28-29-30)21(22,23)24/h3-10,12H,11H2,1-2H3,(H,26,27,32)
InChIKeyUYDQAMVNHHREEJ-UHFFFAOYSA-N
XLogP3.49
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-4-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide?
The IUPAC name of N-[2-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-4-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide (CID 121231221) is N-[2-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-4-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide.
What is the SMILES notation for N-[2-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-4-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide?
The canonical SMILES for N-[2-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-4-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide is CC(C)n1cc(C(=O)c2cc(NC(=O)Cn3cc(C(F)(F)F)nn3)ccn2)c2cnccc21.
What is the InChIKey of N-[2-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-4-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide?
The InChIKey is UYDQAMVNHHREEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O2/c1-12(2)31-9-15(14-8-25-5-4-17(14)31)20(33)16-7-13(3-6-26-16)27-19(32)11-30-10-18(28-29-30)21(22,23)24/h3-10,12H,11H2,1-2H3,(H,26,27,32).
What are the key properties of N-[2-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-4-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide?
N-[2-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-4-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide has a molecular weight of 457.42 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-4-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide is sourced from PubChem (CID 121231221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).