N-[5-(7-fluoro-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide

C21H17F4N7O2 — CID 121231243

IUPACN-[5-(7-fluoro-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide
SMILESCC(C)n1cc(C(=O)c2cncc(NC(=O)Cn3cc(C(F)(F)F)nn3)c2)c2cncc(F)c21
InChIInChI=1S/C21H17F4N7O2/c1-11(2)32-8-15(14-6-27-7-16(22)19(14)32)20(34)12-3-13(5-26-4-12)28-18(33)10-31-9-17(29-30-31)21(23,24)25/h3-9,11H,10H2,1-2H3,(H,28,33)
InChIKeyLOBZSYJNDMQQAM-UHFFFAOYSA-N
MW475.41 g/mol
LogP3.63
Rot. Bonds6

About N-[5-(7-fluoro-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide

N-[5-(7-fluoro-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide (PubChem CID 121231243) has the molecular formula C21H17F4N7O2 and a molecular weight of 475.41 g/mol. Its IUPAC name is N-[5-(7-fluoro-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[5-(7-fluoro-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide
PubChem CID121231243
Molecular FormulaC21H17F4N7O2
Molecular Weight475.41 g/mol
Exact Mass475.14
IUPAC NameN-[5-(7-fluoro-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide
SMILESCC(C)n1cc(C(=O)c2cncc(NC(=O)Cn3cc(C(F)(F)F)nn3)c2)c2cncc(F)c21
InChIInChI=1S/C21H17F4N7O2/c1-11(2)32-8-15(14-6-27-7-16(22)19(14)32)20(34)12-3-13(5-26-4-12)28-18(33)10-31-9-17(29-30-31)21(23,24)25/h3-9,11H,10H2,1-2H3,(H,28,33)
InChIKeyLOBZSYJNDMQQAM-UHFFFAOYSA-N
XLogP3.63
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(7-fluoro-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide?
The IUPAC name of N-[5-(7-fluoro-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide (CID 121231243) is N-[5-(7-fluoro-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide.
What is the SMILES notation for N-[5-(7-fluoro-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide?
The canonical SMILES for N-[5-(7-fluoro-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide is CC(C)n1cc(C(=O)c2cncc(NC(=O)Cn3cc(C(F)(F)F)nn3)c2)c2cncc(F)c21.
What is the InChIKey of N-[5-(7-fluoro-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide?
The InChIKey is LOBZSYJNDMQQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N7O2/c1-11(2)32-8-15(14-6-27-7-16(22)19(14)32)20(34)12-3-13(5-26-4-12)28-18(33)10-31-9-17(29-30-31)21(23,24)25/h3-9,11H,10H2,1-2H3,(H,28,33).
What are the key properties of N-[5-(7-fluoro-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide?
N-[5-(7-fluoro-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide has a molecular weight of 475.41 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(7-fluoro-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide is sourced from PubChem (CID 121231243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).