3-[4-(azetidin-1-yl)cyclohexen-1-yl]-1H-pyrrolo[3,2-b]pyridine;3-[4-(azetidin-1-yl)cyclohexen-1-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridine;3-fluorobenzenesulfonyl chloride

C45H45ClF4N6O4S2 — CID 159598195

IUPAC3-[4-(azetidin-1-yl)cyclohexen-1-yl]-1H-pyrrolo[3,2-b]pyridine;3-[4-(azetidin-1-yl)cyclohexen-1-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridine;3-fluorobenzenesulfonyl chloride
SMILESC1=C(c2c[nH]c3cccnc23)CCC(N2CCC2)C1.O=S(=O)(Cl)c1cccc(F)c1.O=S(=O)(c1cccc(C(F)(F)F)c1)n1cc(C2=CCC(N3CCC3)CC2)c2ncccc21
InChIInChI=1S/C23H22F3N3O2S.C16H19N3.C6H4ClFO2S/c24-23(25,26)17-4-1-5-19(14-17)32(30,31)29-15-20(22-21(29)6-2-11-27-22)16-7-9-18(10-8-16)28-12-3-13-28;1-3-15-16(17-8-1)14(11-18-15)12-4-6-13(7-5-12)19-9-2-10-19;7-11(9,10)6-3-1-2-5(8)4-6/h1-2,4-7,11,14-15,18H,3,8-10,12-13H2;1,3-4,8,11,13,18H,2,5-7,9-10H2;1-4H
InChIKeyMLCUXWQSZPISMY-UHFFFAOYSA-N
MW909.47 g/mol
LogP9.89
Rot. Bonds7

About 3-[4-(azetidin-1-yl)cyclohexen-1-yl]-1H-pyrrolo[3,2-b]pyridine;3-[4-(azetidin-1-yl)cyclohexen-1-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridine;3-fluorobenzenesulfonyl chloride

3-[4-(azetidin-1-yl)cyclohexen-1-yl]-1H-pyrrolo[3,2-b]pyridine;3-[4-(azetidin-1-yl)cyclohexen-1-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridine;3-fluorobenzenesulfonyl chloride (PubChem CID 159598195) has the molecular formula C45H45ClF4N6O4S2 and a molecular weight of 909.47 g/mol. Its IUPAC name is 3-[4-(azetidin-1-yl)cyclohexen-1-yl]-1H-pyrrolo[3,2-b]pyridine;3-[4-(azetidin-1-yl)cyclohexen-1-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridine;3-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-[4-(azetidin-1-yl)cyclohexen-1-yl]-1H-pyrrolo[3,2-b]pyridine;3-[4-(azetidin-1-yl)cyclohexen-1-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridine;3-fluorobenzenesulfonyl chloride
PubChem CID159598195
Molecular FormulaC45H45ClF4N6O4S2
Molecular Weight909.47 g/mol
Exact Mass908.26
IUPAC Name3-[4-(azetidin-1-yl)cyclohexen-1-yl]-1H-pyrrolo[3,2-b]pyridine;3-[4-(azetidin-1-yl)cyclohexen-1-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridine;3-fluorobenzenesulfonyl chloride
SMILESC1=C(c2c[nH]c3cccnc23)CCC(N2CCC2)C1.O=S(=O)(Cl)c1cccc(F)c1.O=S(=O)(c1cccc(C(F)(F)F)c1)n1cc(C2=CCC(N3CCC3)CC2)c2ncccc21
InChIInChI=1S/C23H22F3N3O2S.C16H19N3.C6H4ClFO2S/c24-23(25,26)17-4-1-5-19(14-17)32(30,31)29-15-20(22-21(29)6-2-11-27-22)16-7-9-18(10-8-16)28-12-3-13-28;1-3-15-16(17-8-1)14(11-18-15)12-4-6-13(7-5-12)19-9-2-10-19;7-11(9,10)6-3-1-2-5(8)4-6/h1-2,4-7,11,14-15,18H,3,8-10,12-13H2;1,3-4,8,11,13,18H,2,5-7,9-10H2;1-4H
InChIKeyMLCUXWQSZPISMY-UHFFFAOYSA-N
XLogP9.89
TPSA121.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.47
LogP ≤ 59.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[4-(azetidin-1-yl)cyclohexen-1-yl]-1H-pyrrolo[3,2-b]pyridine;3-[4-(azetidin-1-yl)cyclohexen-1-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridine;3-fluorobenzenesulfonyl chloride with MolForge

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Related Compounds

1-(3-fluorophenyl)sulfonyl-3-(4-pyrrolidin-1-ylcyclohexen-1-yl)pyrrolo[3,2-b]pyridine
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1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[3,2-b]pyridine
CID 25192016
4-[4-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane
CID 143731673
1-(thian-4-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane
CID 122245367
tert-butyl 4-[1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59259359
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1H-imidazo[4,5-b]pyridine
CID 155902768
benzenesulfonyl chloride;1-(benzenesulfonyl)-3-(cyclopentylmethyl)pyrrolo[3,2-b]pyridine;tert-butyl 2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate
CID 158193543
[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohept-3-en-1-yl]carbamic acid
CID 68553483
formic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-pyridin-3-ylsulfonylpyrrolo[3,2-b]pyridine
CID 159076413
N-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]pyrimidin-2-amine
CID 121187648
1-(1-benzofuran-5-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[3,2-b]pyridine
CID 25192019

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azetidin-1-yl)cyclohexen-1-yl]-1H-pyrrolo[3,2-b]pyridine;3-[4-(azetidin-1-yl)cyclohexen-1-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridine;3-fluorobenzenesulfonyl chloride?
The IUPAC name of 3-[4-(azetidin-1-yl)cyclohexen-1-yl]-1H-pyrrolo[3,2-b]pyridine;3-[4-(azetidin-1-yl)cyclohexen-1-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridine;3-fluorobenzenesulfonyl chloride (CID 159598195) is 3-[4-(azetidin-1-yl)cyclohexen-1-yl]-1H-pyrrolo[3,2-b]pyridine;3-[4-(azetidin-1-yl)cyclohexen-1-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridine;3-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 3-[4-(azetidin-1-yl)cyclohexen-1-yl]-1H-pyrrolo[3,2-b]pyridine;3-[4-(azetidin-1-yl)cyclohexen-1-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridine;3-fluorobenzenesulfonyl chloride?
The canonical SMILES for 3-[4-(azetidin-1-yl)cyclohexen-1-yl]-1H-pyrrolo[3,2-b]pyridine;3-[4-(azetidin-1-yl)cyclohexen-1-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridine;3-fluorobenzenesulfonyl chloride is C1=C(c2c[nH]c3cccnc23)CCC(N2CCC2)C1.O=S(=O)(Cl)c1cccc(F)c1.O=S(=O)(c1cccc(C(F)(F)F)c1)n1cc(C2=CCC(N3CCC3)CC2)c2ncccc21.
What is the InChIKey of 3-[4-(azetidin-1-yl)cyclohexen-1-yl]-1H-pyrrolo[3,2-b]pyridine;3-[4-(azetidin-1-yl)cyclohexen-1-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridine;3-fluorobenzenesulfonyl chloride?
The InChIKey is MLCUXWQSZPISMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2S.C16H19N3.C6H4ClFO2S/c24-23(25,26)17-4-1-5-19(14-17)32(30,31)29-15-20(22-21(29)6-2-11-27-22)16-7-9-18(10-8-16)28-12-3-13-28;1-3-15-16(17-8-1)14(11-18-15)12-4-6-13(7-5-12)19-9-2-10-19;7-11(9,10)6-3-1-2-5(8)4-6/h1-2,4-7,11,14-15,18H,3,8-10,12-13H2;1,3-4,8,11,13,18H,2,5-7,9-10H2;1-4H.
What are the key properties of 3-[4-(azetidin-1-yl)cyclohexen-1-yl]-1H-pyrrolo[3,2-b]pyridine;3-[4-(azetidin-1-yl)cyclohexen-1-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridine;3-fluorobenzenesulfonyl chloride?
3-[4-(azetidin-1-yl)cyclohexen-1-yl]-1H-pyrrolo[3,2-b]pyridine;3-[4-(azetidin-1-yl)cyclohexen-1-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridine;3-fluorobenzenesulfonyl chloride has a molecular weight of 909.47 g/mol, XLogP of 9.89, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azetidin-1-yl)cyclohexen-1-yl]-1H-pyrrolo[3,2-b]pyridine;3-[4-(azetidin-1-yl)cyclohexen-1-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridine;3-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 159598195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).