(2S)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid

C22H23F3N4O3 — CID 39348983

IUPAC(2S)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)[C@H](c1c[nH]c2ccc(CO)cc12)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H23F3N4O3/c23-22(24,25)15-3-5-19(27-11-15)28-6-1-7-29(9-8-28)20(21(31)32)17-12-26-18-4-2-14(13-30)10-16(17)18/h2-5,10-12,20,26,30H,1,6-9,13H2,(H,31,32)/t20-/m0/s1
InChIKeyRIKWNUSNXAIPAX-FQEVSTJZSA-N
MW448.45 g/mol
LogP3.41
Rot. Bonds5

About (2S)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid

(2S)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 39348983) has the molecular formula C22H23F3N4O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is (2S)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID39348983
Molecular FormulaC22H23F3N4O3
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC Name(2S)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)[C@H](c1c[nH]c2ccc(CO)cc12)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H23F3N4O3/c23-22(24,25)15-3-5-19(27-11-15)28-6-1-7-29(9-8-28)20(21(31)32)17-12-26-18-4-2-14(13-30)10-16(17)18/h2-5,10-12,20,26,30H,1,6-9,13H2,(H,31,32)/t20-/m0/s1
InChIKeyRIKWNUSNXAIPAX-FQEVSTJZSA-N
XLogP3.41
TPSA92.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

2-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid
CID 42653669
2-(6-chloro-1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid
CID 42652505
2-(7-methoxy-1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid
CID 42651675
1-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
CID 42893259
(2S)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid
CID 39034766
(2S)-2-phenyl-1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 31370609
2-(6-fluoro-1H-indol-3-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 42652475
N-[2-(trifluoromethyl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 24507173
2-(5-chloro-1H-indol-3-yl)-2-piperidin-1-ylacetic acid
CID 42650356
6,7,8,9-tetrahydro-5H-carbazol-3-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 55414599
(E)-4-[[3-[(S)-carboxy-(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid
CID 39046991
(2S)-N-(2,5-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 26375799

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of (2S)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid (CID 39348983) is (2S)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for (2S)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid is O=C(O)[C@H](c1c[nH]c2ccc(CO)cc12)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of (2S)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is RIKWNUSNXAIPAX-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23F3N4O3/c23-22(24,25)15-3-5-19(27-11-15)28-6-1-7-29(9-8-28)20(21(31)32)17-12-26-18-4-2-14(13-30)10-16(17)18/h2-5,10-12,20,26,30H,1,6-9,13H2,(H,31,32)/t20-/m0/s1.
What are the key properties of (2S)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid?
(2S)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 448.45 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 39348983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).