[5-(pyridin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indol-2-yl]methanone

C32H32F3N5O2 — CID 141254512

IUPAC[5-(pyridin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indol-2-yl]methanone
SMILESO=C(c1cc2ccc(OC3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2[nH]1)N1CC2CC1CN2Cc1ccncc1
InChIInChI=1S/C32H32F3N5O2/c33-32(34,35)23-2-4-24(5-3-23)38-13-9-27(10-14-38)42-28-6-1-22-15-30(37-29(22)17-28)31(41)40-20-25-16-26(40)19-39(25)18-21-7-11-36-12-8-21/h1-8,11-12,15,17,25-27,37H,9-10,13-14,16,18-20H2
InChIKeyBLOWJIHRTGEPBD-UHFFFAOYSA-N
MW575.64 g/mol
LogP5.73
Rot. Bonds6

About [5-(pyridin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indol-2-yl]methanone

[5-(pyridin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indol-2-yl]methanone (PubChem CID 141254512) has the molecular formula C32H32F3N5O2 and a molecular weight of 575.64 g/mol. Its IUPAC name is [5-(pyridin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[5-(pyridin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indol-2-yl]methanone
PubChem CID141254512
Molecular FormulaC32H32F3N5O2
Molecular Weight575.64 g/mol
Exact Mass575.25
IUPAC Name[5-(pyridin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indol-2-yl]methanone
SMILESO=C(c1cc2ccc(OC3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2[nH]1)N1CC2CC1CN2Cc1ccncc1
InChIInChI=1S/C32H32F3N5O2/c33-32(34,35)23-2-4-24(5-3-23)38-13-9-27(10-14-38)42-28-6-1-22-15-30(37-29(22)17-28)31(41)40-20-25-16-26(40)19-39(25)18-21-7-11-36-12-8-21/h1-8,11-12,15,17,25-27,37H,9-10,13-14,16,18-20H2
InChIKeyBLOWJIHRTGEPBD-UHFFFAOYSA-N
XLogP5.73
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.64
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [5-(pyridin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indol-2-yl]methanone with MolForge

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Related Compounds

Piperazine, 1-(3-((1-methylethyl)amino)-2-pyridinyl)-4-((6-(phenylmethoxy)-1H-indol-2-yl)carbonyl)-
CID 453392
3-[6-[4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155167046
(6-(1-isopropylpiperidin-4-yloxy)-1H-indol-2-yl)(morpholino)methanone
CID 11624908
8-(1-isopropylpiperidin-4-yloxy)-2-(pyridin-3-ylmethyl)-3,4-dihydropyrazino[1,2-a]indol-1(2H)-one
CID 16678619
(5-fluoro-6-(1-isopropylpiperidin-4-yloxy)-1H-indol-2-yl)(morpholino)methanone
CID 44185243
1-[4-[4-[4-[2-(1H-indol-5-yl)-6-(4-methoxyphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 49798393
3-[3-[(3S)-1-(2-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyanilino]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 76310565
2-fluoro-4-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
CID 117986194
(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(pyridin-2-ylmethyl)piperazin-2-one
CID 122600570
(6S)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(pyridin-2-ylmethyl)piperazin-2-one
CID 122600608
(6S)-1-benzyl-6-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600651
(6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-pyridin-2-ylpiperidin-1-yl)methyl]piperazin-2-one
CID 122600659

Frequently Asked Questions

What is the IUPAC name of [5-(pyridin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indol-2-yl]methanone?
The IUPAC name of [5-(pyridin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indol-2-yl]methanone (CID 141254512) is [5-(pyridin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indol-2-yl]methanone.
What is the SMILES notation for [5-(pyridin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indol-2-yl]methanone?
The canonical SMILES for [5-(pyridin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indol-2-yl]methanone is O=C(c1cc2ccc(OC3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2[nH]1)N1CC2CC1CN2Cc1ccncc1.
What is the InChIKey of [5-(pyridin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indol-2-yl]methanone?
The InChIKey is BLOWJIHRTGEPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O2/c33-32(34,35)23-2-4-24(5-3-23)38-13-9-27(10-14-38)42-28-6-1-22-15-30(37-29(22)17-28)31(41)40-20-25-16-26(40)19-39(25)18-21-7-11-36-12-8-21/h1-8,11-12,15,17,25-27,37H,9-10,13-14,16,18-20H2.
What are the key properties of [5-(pyridin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indol-2-yl]methanone?
[5-(pyridin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indol-2-yl]methanone has a molecular weight of 575.64 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(pyridin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indol-2-yl]methanone is sourced from PubChem (CID 141254512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).