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

C21H18F3N7O2 — CID 121231206

IUPACN-[5-(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)c2cnccc21
InChIInChI=1S/C21H18F3N7O2/c1-12(2)31-9-16(15-8-25-4-3-17(15)31)20(33)13-5-14(7-26-6-13)27-19(32)11-30-10-18(28-29-30)21(22,23)24/h3-10,12H,11H2,1-2H3,(H,27,32)
InChIKeyKTDDNLUUIAQMDN-UHFFFAOYSA-N
MW457.42 g/mol
LogP3.49
Rot. Bonds6

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

N-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide (PubChem CID 121231206) has the molecular formula C21H18F3N7O2 and a molecular weight of 457.42 g/mol. Its IUPAC name is N-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide
PubChem CID121231206
Molecular FormulaC21H18F3N7O2
Molecular Weight457.42 g/mol
Exact Mass457.15
IUPAC NameN-[5-(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)c2cnccc21
InChIInChI=1S/C21H18F3N7O2/c1-12(2)31-9-16(15-8-25-4-3-17(15)31)20(33)13-5-14(7-26-6-13)27-19(32)11-30-10-18(28-29-30)21(22,23)24/h3-10,12H,11H2,1-2H3,(H,27,32)
InChIKeyKTDDNLUUIAQMDN-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-[5-(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-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide (CID 121231206) is N-[5-(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-(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-(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)c2cnccc21.
What is the InChIKey of N-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide?
The InChIKey is KTDDNLUUIAQMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O2/c1-12(2)31-9-16(15-8-25-4-3-17(15)31)20(33)13-5-14(7-26-6-13)27-19(32)11-30-10-18(28-29-30)21(22,23)24/h3-10,12H,11H2,1-2H3,(H,27,32).
What are the key properties of N-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide?
N-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-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-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide is sourced from PubChem (CID 121231206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).