[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone

C23H25F3N4O4 — CID 38469661

IUPAC[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone
SMILESCOc1cc(OC)c2cc(C(=O)N3CCCN(c4ccc(C(F)(F)F)cn4)CC3)[nH]c2c1OC
InChIInChI=1S/C23H25F3N4O4/c1-32-17-12-18(33-2)21(34-3)20-15(17)11-16(28-20)22(31)30-8-4-7-29(9-10-30)19-6-5-14(13-27-19)23(24,25)26/h5-6,11-13,28H,4,7-10H2,1-3H3
InChIKeyMQUUKUQHJZXYLM-UHFFFAOYSA-N
MW478.47 g/mol
LogP3.96
Rot. Bonds5

About [4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone

[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone (PubChem CID 38469661) has the molecular formula C23H25F3N4O4 and a molecular weight of 478.47 g/mol. Its IUPAC name is [4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone
PubChem CID38469661
Molecular FormulaC23H25F3N4O4
Molecular Weight478.47 g/mol
Exact Mass478.18
IUPAC Name[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone
SMILESCOc1cc(OC)c2cc(C(=O)N3CCCN(c4ccc(C(F)(F)F)cn4)CC3)[nH]c2c1OC
InChIInChI=1S/C23H25F3N4O4/c1-32-17-12-18(33-2)21(34-3)20-15(17)11-16(28-20)22(31)30-8-4-7-29(9-10-30)19-6-5-14(13-27-19)23(24,25)26/h5-6,11-13,28H,4,7-10H2,1-3H3
InChIKeyMQUUKUQHJZXYLM-UHFFFAOYSA-N
XLogP3.96
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46628473
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 87042277
(3-chloro-4-ethoxy-5-methoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 46628505
(3-chloro-5-methoxy-4-propoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 46692408
(3,4-dimethylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 2815605
(6-methyl-1H-indol-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 55559581
2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 17490881
[3-(difluoromethoxy)-4-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 55740411
(3,4-difluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 55414431
(3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 22108115
(2-hydroxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 33148672
[3-(2-hydroxyethoxy)-4-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 55980714

Frequently Asked Questions

What is the IUPAC name of [4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone?
The IUPAC name of [4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone (CID 38469661) is [4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone.
What is the SMILES notation for [4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone?
The canonical SMILES for [4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone is COc1cc(OC)c2cc(C(=O)N3CCCN(c4ccc(C(F)(F)F)cn4)CC3)[nH]c2c1OC.
What is the InChIKey of [4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone?
The InChIKey is MQUUKUQHJZXYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O4/c1-32-17-12-18(33-2)21(34-3)20-15(17)11-16(28-20)22(31)30-8-4-7-29(9-10-30)19-6-5-14(13-27-19)23(24,25)26/h5-6,11-13,28H,4,7-10H2,1-3H3.
What are the key properties of [4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone?
[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone has a molecular weight of 478.47 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone is sourced from PubChem (CID 38469661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).