N-methyl-5-[1-[[3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carbonyl]amino]ethyl]-1H-pyrazole-3-carboxamide

C20H21F3N6O2 — CID 164620687

IUPACN-methyl-5-[1-[[3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carbonyl]amino]ethyl]-1H-pyrazole-3-carboxamide
SMILESCNC(=O)c1cc(C(C)NC(=O)c2[nH]cc(Cc3ccc(C(F)(F)F)nc3)c2C)[nH]n1
InChIInChI=1S/C20H21F3N6O2/c1-10-13(6-12-4-5-16(25-8-12)20(21,22)23)9-26-17(10)19(31)27-11(2)14-7-15(29-28-14)18(30)24-3/h4-5,7-9,11,26H,6H2,1-3H3,(H,24,30)(H,27,31)(H,28,29)
InChIKeyMFLCRLMPGDVAMW-UHFFFAOYSA-N
MW434.42 g/mol
LogP2.90
Rot. Bonds6

About N-methyl-5-[1-[[3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carbonyl]amino]ethyl]-1H-pyrazole-3-carboxamide

N-methyl-5-[1-[[3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carbonyl]amino]ethyl]-1H-pyrazole-3-carboxamide (PubChem CID 164620687) has the molecular formula C20H21F3N6O2 and a molecular weight of 434.42 g/mol. Its IUPAC name is N-methyl-5-[1-[[3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carbonyl]amino]ethyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-methyl-5-[1-[[3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carbonyl]amino]ethyl]-1H-pyrazole-3-carboxamide
PubChem CID164620687
Molecular FormulaC20H21F3N6O2
Molecular Weight434.42 g/mol
Exact Mass434.17
IUPAC NameN-methyl-5-[1-[[3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carbonyl]amino]ethyl]-1H-pyrazole-3-carboxamide
SMILESCNC(=O)c1cc(C(C)NC(=O)c2[nH]cc(Cc3ccc(C(F)(F)F)nc3)c2C)[nH]n1
InChIInChI=1S/C20H21F3N6O2/c1-10-13(6-12-4-5-16(25-8-12)20(21,22)23)9-26-17(10)19(31)27-11(2)14-7-15(29-28-14)18(30)24-3/h4-5,7-9,11,26H,6H2,1-3H3,(H,24,30)(H,27,31)(H,28,29)
InChIKeyMFLCRLMPGDVAMW-UHFFFAOYSA-N
XLogP2.90
TPSA115.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[1-[[3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carbonyl]amino]ethyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of N-methyl-5-[1-[[3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carbonyl]amino]ethyl]-1H-pyrazole-3-carboxamide (CID 164620687) is N-methyl-5-[1-[[3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carbonyl]amino]ethyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-methyl-5-[1-[[3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carbonyl]amino]ethyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-methyl-5-[1-[[3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carbonyl]amino]ethyl]-1H-pyrazole-3-carboxamide is CNC(=O)c1cc(C(C)NC(=O)c2[nH]cc(Cc3ccc(C(F)(F)F)nc3)c2C)[nH]n1.
What is the InChIKey of N-methyl-5-[1-[[3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carbonyl]amino]ethyl]-1H-pyrazole-3-carboxamide?
The InChIKey is MFLCRLMPGDVAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O2/c1-10-13(6-12-4-5-16(25-8-12)20(21,22)23)9-26-17(10)19(31)27-11(2)14-7-15(29-28-14)18(30)24-3/h4-5,7-9,11,26H,6H2,1-3H3,(H,24,30)(H,27,31)(H,28,29).
What are the key properties of N-methyl-5-[1-[[3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carbonyl]amino]ethyl]-1H-pyrazole-3-carboxamide?
N-methyl-5-[1-[[3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carbonyl]amino]ethyl]-1H-pyrazole-3-carboxamide has a molecular weight of 434.42 g/mol, XLogP of 2.90, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[1-[[3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carbonyl]amino]ethyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 164620687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).