N-ethyl-5-[5-(methylcarbamoyl)-3-pyridinyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C21H18F3N7O2 — CID 62705859

IUPACN-ethyl-5-[5-(methylcarbamoyl)-3-pyridinyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)NC)c3)cnc2[nH]1
InChIInChI=1S/C21H18F3N7O2/c1-3-27-20(33)15-7-13-17(31-5-4-16(30-31)21(22,23)24)14(10-28-18(13)29-15)11-6-12(9-26-8-11)19(32)25-2/h4-10H,3H2,1-2H3,(H,25,32)(H,27,33)(H,28,29)
InChIKeyNRPNJRAEKQHKFB-UHFFFAOYSA-N
MW457.42 g/mol
LogP2.94
Rot. Bonds5

About N-ethyl-5-[5-(methylcarbamoyl)-3-pyridinyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

N-ethyl-5-[5-(methylcarbamoyl)-3-pyridinyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 62705859) has the molecular formula C21H18F3N7O2 and a molecular weight of 457.42 g/mol. Its IUPAC name is N-ethyl-5-[5-(methylcarbamoyl)-3-pyridinyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-5-[5-(methylcarbamoyl)-3-pyridinyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID62705859
Molecular FormulaC21H18F3N7O2
Molecular Weight457.42 g/mol
Exact Mass457.15
IUPAC NameN-ethyl-5-[5-(methylcarbamoyl)-3-pyridinyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)NC)c3)cnc2[nH]1
InChIInChI=1S/C21H18F3N7O2/c1-3-27-20(33)15-7-13-17(31-5-4-16(30-31)21(22,23)24)14(10-28-18(13)29-15)11-6-12(9-26-8-11)19(32)25-2/h4-10H,3H2,1-2H3,(H,25,32)(H,27,33)(H,28,29)
InChIKeyNRPNJRAEKQHKFB-UHFFFAOYSA-N
XLogP2.94
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[5-(methylcarbamoyl)-3-pyridinyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-ethyl-5-[5-(methylcarbamoyl)-3-pyridinyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 62705859) is N-ethyl-5-[5-(methylcarbamoyl)-3-pyridinyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-ethyl-5-[5-(methylcarbamoyl)-3-pyridinyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-ethyl-5-[5-(methylcarbamoyl)-3-pyridinyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)NC)c3)cnc2[nH]1.
What is the InChIKey of N-ethyl-5-[5-(methylcarbamoyl)-3-pyridinyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is NRPNJRAEKQHKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O2/c1-3-27-20(33)15-7-13-17(31-5-4-16(30-31)21(22,23)24)14(10-28-18(13)29-15)11-6-12(9-26-8-11)19(32)25-2/h4-10H,3H2,1-2H3,(H,25,32)(H,27,33)(H,28,29).
What are the key properties of N-ethyl-5-[5-(methylcarbamoyl)-3-pyridinyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
N-ethyl-5-[5-(methylcarbamoyl)-3-pyridinyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 457.42 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[5-(methylcarbamoyl)-3-pyridinyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 62705859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).