N-(1-methylindazol-5-yl)-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide

C16H18F3N5O2 — CID 118773839

IUPACN-(1-methylindazol-5-yl)-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide
SMILESCn1ncc2cc(NC(=O)N3CCCN(C(=O)C(F)(F)F)CC3)ccc21
InChIInChI=1S/C16H18F3N5O2/c1-22-13-4-3-12(9-11(13)10-20-22)21-15(26)24-6-2-5-23(7-8-24)14(25)16(17,18)19/h3-4,9-10H,2,5-8H2,1H3,(H,21,26)
InChIKeyAACFCBYYLJJECH-UHFFFAOYSA-N
MW369.35 g/mol
LogP2.20
Rot. Bonds1

About N-(1-methylindazol-5-yl)-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide

N-(1-methylindazol-5-yl)-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide (PubChem CID 118773839) has the molecular formula C16H18F3N5O2 and a molecular weight of 369.35 g/mol. Its IUPAC name is N-(1-methylindazol-5-yl)-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(1-methylindazol-5-yl)-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide
PubChem CID118773839
Molecular FormulaC16H18F3N5O2
Molecular Weight369.35 g/mol
Exact Mass369.14
IUPAC NameN-(1-methylindazol-5-yl)-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide
SMILESCn1ncc2cc(NC(=O)N3CCCN(C(=O)C(F)(F)F)CC3)ccc21
InChIInChI=1S/C16H18F3N5O2/c1-22-13-4-3-12(9-11(13)10-20-22)21-15(26)24-6-2-5-23(7-8-24)14(25)16(17,18)19/h3-4,9-10H,2,5-8H2,1H3,(H,21,26)
InChIKeyAACFCBYYLJJECH-UHFFFAOYSA-N
XLogP2.20
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylindazol-5-yl)-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(1-methylindazol-5-yl)-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide (CID 118773839) is N-(1-methylindazol-5-yl)-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(1-methylindazol-5-yl)-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(1-methylindazol-5-yl)-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide is Cn1ncc2cc(NC(=O)N3CCCN(C(=O)C(F)(F)F)CC3)ccc21.
What is the InChIKey of N-(1-methylindazol-5-yl)-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide?
The InChIKey is AACFCBYYLJJECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O2/c1-22-13-4-3-12(9-11(13)10-20-22)21-15(26)24-6-2-5-23(7-8-24)14(25)16(17,18)19/h3-4,9-10H,2,5-8H2,1H3,(H,21,26).
What are the key properties of N-(1-methylindazol-5-yl)-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide?
N-(1-methylindazol-5-yl)-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide has a molecular weight of 369.35 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylindazol-5-yl)-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 118773839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).