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

C20H26ClF3N6O — CID 56673243

IUPACN-(3-tert-butyl-1-methylpyrazol-5-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide
SMILESCn1nc(C(C)(C)C)cc1NC(=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C20H26ClF3N6O/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/h10-12H,5-9H2,1-4H3,(H,26,31)
InChIKeyKPWLYWKBUXHGSM-UHFFFAOYSA-N
MW458.92 g/mol
LogP4.53
Rot. Bonds2

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

N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide (PubChem CID 56673243) has the molecular formula C20H26ClF3N6O and a molecular weight of 458.92 g/mol. Its IUPAC name is N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-methylpyrazol-5-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide
PubChem CID56673243
Molecular FormulaC20H26ClF3N6O
Molecular Weight458.92 g/mol
Exact Mass458.18
IUPAC NameN-(3-tert-butyl-1-methylpyrazol-5-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide
SMILESCn1nc(C(C)(C)C)cc1NC(=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C20H26ClF3N6O/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/h10-12H,5-9H2,1-4H3,(H,26,31)
InChIKeyKPWLYWKBUXHGSM-UHFFFAOYSA-N
XLogP4.53
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide (CID 56673243) is N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide is Cn1nc(C(C)(C)C)cc1NC(=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
The InChIKey is KPWLYWKBUXHGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClF3N6O/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/h10-12H,5-9H2,1-4H3,(H,26,31).
What are the key properties of N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide has a molecular weight of 458.92 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 56673243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).