N-(5-tert-butyl-2-methyl-3,4-dihydropyrazol-3-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide

C20H28ClF3N6O — CID 25266737

IUPACN-(5-tert-butyl-2-methyl-3,4-dihydropyrazol-3-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide
SMILESCN1N=C(C(C)(C)C)CC1NC(=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C20H28ClF3N6O/c1-19(2,3)15-11-16(28(4)27-15)26-18(31)30-7-5-6-29(8-9-30)17-14(21)10-13(12-25-17)20(22,23)24/h10,12,16H,5-9,11H2,1-4H3,(H,26,31)
InChIKeyYEUIEDTVTDQWKD-UHFFFAOYSA-N
MW460.93 g/mol
LogP4.04
Rot. Bonds2

About N-(5-tert-butyl-2-methyl-3,4-dihydropyrazol-3-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide

N-(5-tert-butyl-2-methyl-3,4-dihydropyrazol-3-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide (PubChem CID 25266737) has the molecular formula C20H28ClF3N6O and a molecular weight of 460.93 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methyl-3,4-dihydropyrazol-3-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-2-methyl-3,4-dihydropyrazol-3-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide
PubChem CID25266737
Molecular FormulaC20H28ClF3N6O
Molecular Weight460.93 g/mol
Exact Mass460.20
IUPAC NameN-(5-tert-butyl-2-methyl-3,4-dihydropyrazol-3-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide
SMILESCN1N=C(C(C)(C)C)CC1NC(=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C20H28ClF3N6O/c1-19(2,3)15-11-16(28(4)27-15)26-18(31)30-7-5-6-29(8-9-30)17-14(21)10-13(12-25-17)20(22,23)24/h10,12,16H,5-9,11H2,1-4H3,(H,26,31)
InChIKeyYEUIEDTVTDQWKD-UHFFFAOYSA-N
XLogP4.04
TPSA64.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.93
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(5-tert-butyl-2-methyl-3,4-dihydropyrazol-3-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 46449352
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone
CID 46680026
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 1486166
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-[4-(piperidine-1-carbonyl)piperidin-1-yl]methanone
CID 112767126
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 46680040
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 131950433
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2,2-dichlorocyclopropyl)methanone
CID 78781777
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4,6-dimethyl-1H-indol-2-yl)methanone
CID 46679976
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 43000461
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone
CID 26291024
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 29471315
4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 27826347

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-methyl-3,4-dihydropyrazol-3-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(5-tert-butyl-2-methyl-3,4-dihydropyrazol-3-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide (CID 25266737) is N-(5-tert-butyl-2-methyl-3,4-dihydropyrazol-3-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-2-methyl-3,4-dihydropyrazol-3-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(5-tert-butyl-2-methyl-3,4-dihydropyrazol-3-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide is CN1N=C(C(C)(C)C)CC1NC(=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of N-(5-tert-butyl-2-methyl-3,4-dihydropyrazol-3-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
The InChIKey is YEUIEDTVTDQWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClF3N6O/c1-19(2,3)15-11-16(28(4)27-15)26-18(31)30-7-5-6-29(8-9-30)17-14(21)10-13(12-25-17)20(22,23)24/h10,12,16H,5-9,11H2,1-4H3,(H,26,31).
What are the key properties of N-(5-tert-butyl-2-methyl-3,4-dihydropyrazol-3-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
N-(5-tert-butyl-2-methyl-3,4-dihydropyrazol-3-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide has a molecular weight of 460.93 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-methyl-3,4-dihydropyrazol-3-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 25266737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).