6-(carbamoylamino)-N-(1-pyrimidin-2-ylethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide

C20H18F3N7O2 — CID 176713590

IUPAC6-(carbamoylamino)-N-(1-pyrimidin-2-ylethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide
SMILESCC(c1ncccn1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc(NC(N)=O)nc1
InChIInChI=1S/C20H18F3N7O2/c1-12(17-25-7-2-8-26-17)30(11-15-5-4-14(10-27-15)20(21,22)23)18(31)13-3-6-16(28-9-13)29-19(24)32/h2-10,12H,11H2,1H3,(H3,24,28,29,32)
InChIKeyARBYTXPEQVHKPM-UHFFFAOYSA-N
MW445.41 g/mol
LogP3.18
Rot. Bonds6

About 6-(carbamoylamino)-N-(1-pyrimidin-2-ylethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide

6-(carbamoylamino)-N-(1-pyrimidin-2-ylethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide (PubChem CID 176713590) has the molecular formula C20H18F3N7O2 and a molecular weight of 445.41 g/mol. Its IUPAC name is 6-(carbamoylamino)-N-(1-pyrimidin-2-ylethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(carbamoylamino)-N-(1-pyrimidin-2-ylethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide
PubChem CID176713590
Molecular FormulaC20H18F3N7O2
Molecular Weight445.41 g/mol
Exact Mass445.15
IUPAC Name6-(carbamoylamino)-N-(1-pyrimidin-2-ylethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide
SMILESCC(c1ncccn1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc(NC(N)=O)nc1
InChIInChI=1S/C20H18F3N7O2/c1-12(17-25-7-2-8-26-17)30(11-15-5-4-14(10-27-15)20(21,22)23)18(31)13-3-6-16(28-9-13)29-19(24)32/h2-10,12H,11H2,1H3,(H3,24,28,29,32)
InChIKeyARBYTXPEQVHKPM-UHFFFAOYSA-N
XLogP3.18
TPSA126.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-amino-6-bromo-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,8-naphthyridine-3-carboxamide
CID 156830136
N-(4-amino-1,3-dihydrofuro[3,4-c]pyridin-7-yl)-N'-[(1R)-1-pyrimidin-2-ylethyl]-N'-[[5-(trifluoromethyl)-2-pyridinyl]methyl]oxamide
CID 171619261
(5-acetyl-2-pyridinyl)methyl-[(1R)-1-pyrimidin-2-ylethyl]carbamic acid
CID 166709874
4-amino-7-chloro-N-(1-pyrimidin-2-ylethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[1,2-a]quinoxaline-8-carboxamide
CID 170783878
7-amino-6-bromo-N-[1-(3-fluoro-2-pyridinyl)ethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,8-naphthyridine-3-carboxamide
CID 166710151
2-amino-3-methyl-N-(3-pyrazol-1-ylbutan-2-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 156830791
2-amino-3-methyl-N-[(2R,3S)-3-pyrazol-1-ylbutan-2-yl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 156830599
2-amino-3-methyl-N-[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 156830119
2-amino-N-[1-(5-fluoro-2-pyridinyl)ethyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 166710064
5-oxo-N-propan-2-yl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-6H-pyrazolo[1,5-c]quinazoline-9-carboxamide
CID 163383611
2-amino-3-chloro-N-[[5-(difluoromethyl)-2-pyridinyl]methyl]-N-(1-pyrimidin-2-ylethyl)quinoline-6-carboxamide
CID 166710038
2-amino-N-[(2R,3R)-3-hydroxybutan-2-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 156830926

Frequently Asked Questions

What is the IUPAC name of 6-(carbamoylamino)-N-(1-pyrimidin-2-ylethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 6-(carbamoylamino)-N-(1-pyrimidin-2-ylethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide (CID 176713590) is 6-(carbamoylamino)-N-(1-pyrimidin-2-ylethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(carbamoylamino)-N-(1-pyrimidin-2-ylethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(carbamoylamino)-N-(1-pyrimidin-2-ylethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide is CC(c1ncccn1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc(NC(N)=O)nc1.
What is the InChIKey of 6-(carbamoylamino)-N-(1-pyrimidin-2-ylethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide?
The InChIKey is ARBYTXPEQVHKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O2/c1-12(17-25-7-2-8-26-17)30(11-15-5-4-14(10-27-15)20(21,22)23)18(31)13-3-6-16(28-9-13)29-19(24)32/h2-10,12H,11H2,1H3,(H3,24,28,29,32).
What are the key properties of 6-(carbamoylamino)-N-(1-pyrimidin-2-ylethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide?
6-(carbamoylamino)-N-(1-pyrimidin-2-ylethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide has a molecular weight of 445.41 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(carbamoylamino)-N-(1-pyrimidin-2-ylethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 176713590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).