2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C21H19F3N6O2 — CID 67052446

IUPAC2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCNC(=O)Nc1cc(CNc2ncccc2C(=O)Nc2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C21H19F3N6O2/c1-25-20(32)30-17-10-13(7-9-26-17)12-28-18-16(6-3-8-27-18)19(31)29-15-5-2-4-14(11-15)21(22,23)24/h2-11H,12H2,1H3,(H,27,28)(H,29,31)(H2,25,26,30,32)
InChIKeyNDKHVQONFOHGTJ-UHFFFAOYSA-N
MW444.42 g/mol
LogP4.11
Rot. Bonds6

About 2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 67052446) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is 2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID67052446
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCNC(=O)Nc1cc(CNc2ncccc2C(=O)Nc2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C21H19F3N6O2/c1-25-20(32)30-17-10-13(7-9-26-17)12-28-18-16(6-3-8-27-18)19(31)29-15-5-2-4-14(11-15)21(22,23)24/h2-11H,12H2,1H3,(H,27,28)(H,29,31)(H2,25,26,30,32)
InChIKeyNDKHVQONFOHGTJ-UHFFFAOYSA-N
XLogP4.11
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 11775583
N-[3-(fluoromethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 70907405
N-(4-chlorophenyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 1263788
2-methoxy-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 110860867
2-(2-chloroanilino)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 23632330
4-(pyridin-4-ylmethylamino)-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 109213474
2-(benzylamino)-N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 109169562
2-[(2-amino-4-pyridinyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 23151100
tert-butyl N-[4-[[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate
CID 59152580
6-(pyridin-4-ylmethylamino)-N-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 109121320
4-[(3-methylphenyl)methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 109210364
N-(3-phenoxyphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 20773471

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 67052446) is 2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is CNC(=O)Nc1cc(CNc2ncccc2C(=O)Nc2cccc(C(F)(F)F)c2)ccn1.
What is the InChIKey of 2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is NDKHVQONFOHGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c1-25-20(32)30-17-10-13(7-9-26-17)12-28-18-16(6-3-8-27-18)19(31)29-15-5-2-4-14(11-15)21(22,23)24/h2-11H,12H2,1H3,(H,27,28)(H,29,31)(H2,25,26,30,32).
What are the key properties of 2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 444.42 g/mol, XLogP of 4.11, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 67052446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).