[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4,6-dimethyl-1H-indol-2-yl)methanone

C22H22ClF3N4O — CID 46679976

IUPAC[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4,6-dimethyl-1H-indol-2-yl)methanone
SMILESCc1cc(C)c2cc(C(=O)N3CCCN(c4ncc(C(F)(F)F)cc4Cl)CC3)[nH]c2c1
InChIInChI=1S/C22H22ClF3N4O/c1-13-8-14(2)16-11-19(28-18(16)9-13)21(31)30-5-3-4-29(6-7-30)20-17(23)10-15(12-27-20)22(24,25)26/h8-12,28H,3-7H2,1-2H3
InChIKeyCEXCYENBKYJWTN-UHFFFAOYSA-N
MW450.89 g/mol
LogP5.20
Rot. Bonds2

About [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4,6-dimethyl-1H-indol-2-yl)methanone

[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4,6-dimethyl-1H-indol-2-yl)methanone (PubChem CID 46679976) has the molecular formula C22H22ClF3N4O and a molecular weight of 450.89 g/mol. Its IUPAC name is [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4,6-dimethyl-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4,6-dimethyl-1H-indol-2-yl)methanone
PubChem CID46679976
Molecular FormulaC22H22ClF3N4O
Molecular Weight450.89 g/mol
Exact Mass450.14
IUPAC Name[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4,6-dimethyl-1H-indol-2-yl)methanone
SMILESCc1cc(C)c2cc(C(=O)N3CCCN(c4ncc(C(F)(F)F)cc4Cl)CC3)[nH]c2c1
InChIInChI=1S/C22H22ClF3N4O/c1-13-8-14(2)16-11-19(28-18(16)9-13)21(31)30-5-3-4-29(6-7-30)20-17(23)10-15(12-27-20)22(24,25)26/h8-12,28H,3-7H2,1-2H3
InChIKeyCEXCYENBKYJWTN-UHFFFAOYSA-N
XLogP5.20
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.89
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4,6-dimethyl-1H-indol-2-yl)methanone?
The IUPAC name of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4,6-dimethyl-1H-indol-2-yl)methanone (CID 46679976) is [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4,6-dimethyl-1H-indol-2-yl)methanone.
What is the SMILES notation for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4,6-dimethyl-1H-indol-2-yl)methanone?
The canonical SMILES for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4,6-dimethyl-1H-indol-2-yl)methanone is Cc1cc(C)c2cc(C(=O)N3CCCN(c4ncc(C(F)(F)F)cc4Cl)CC3)[nH]c2c1.
What is the InChIKey of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4,6-dimethyl-1H-indol-2-yl)methanone?
The InChIKey is CEXCYENBKYJWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O/c1-13-8-14(2)16-11-19(28-18(16)9-13)21(31)30-5-3-4-29(6-7-30)20-17(23)10-15(12-27-20)22(24,25)26/h8-12,28H,3-7H2,1-2H3.
What are the key properties of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4,6-dimethyl-1H-indol-2-yl)methanone?
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4,6-dimethyl-1H-indol-2-yl)methanone has a molecular weight of 450.89 g/mol, XLogP of 5.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4,6-dimethyl-1H-indol-2-yl)methanone is sourced from PubChem (CID 46679976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).