ethane;2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-pyrrolo[3,2-b]pyridin-5-yl]ethynyl thiohypoiodite

C19H16F3IN4OS — CID 153389321

IUPACethane;2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-pyrrolo[3,2-b]pyridin-5-yl]ethynyl thiohypoiodite
SMILESCC.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ccc(C#CSI)nc12
InChIInChI=1S/C17H10F3IN4OS.C2H6/c18-17(19,20)10-1-3-11(4-2-10)24-16(26)25-14-9-22-13-6-5-12(7-8-27-21)23-15(13)14;1-2/h1-6,9,22H,(H2,24,25,26);1-2H3
InChIKeyDCBNNBKUOONUSW-UHFFFAOYSA-N
MW532.33 g/mol
LogP6.64
Rot. Bonds2

About ethane;2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-pyrrolo[3,2-b]pyridin-5-yl]ethynyl thiohypoiodite

ethane;2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-pyrrolo[3,2-b]pyridin-5-yl]ethynyl thiohypoiodite (PubChem CID 153389321) has the molecular formula C19H16F3IN4OS and a molecular weight of 532.33 g/mol. Its IUPAC name is ethane;2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-pyrrolo[3,2-b]pyridin-5-yl]ethynyl thiohypoiodite.

Molecular Properties

Compound Nameethane;2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-pyrrolo[3,2-b]pyridin-5-yl]ethynyl thiohypoiodite
PubChem CID153389321
Molecular FormulaC19H16F3IN4OS
Molecular Weight532.33 g/mol
Exact Mass532.00
IUPAC Nameethane;2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-pyrrolo[3,2-b]pyridin-5-yl]ethynyl thiohypoiodite
SMILESCC.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ccc(C#CSI)nc12
InChIInChI=1S/C17H10F3IN4OS.C2H6/c18-17(19,20)10-1-3-11(4-2-10)24-16(26)25-14-9-22-13-6-5-12(7-8-27-21)23-15(13)14;1-2/h1-6,9,22H,(H2,24,25,26);1-2H3
InChIKeyDCBNNBKUOONUSW-UHFFFAOYSA-N
XLogP6.64
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.33
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-[4-(4,4-difluorocyclohexyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 164573319
1-[5-[4-(2,2-dimethyloxan-4-yl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 164573324
1-[5-[4-(2,2,3,3,4,4,5,5-octafluoropentyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 164573357
1-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 153389341
1-[5-(1-propan-2-ylazet-1-ium-2-yl)-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 156720600
1-(2-ethynylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 135073242
1-[5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 156720568
methyl 2-[4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetate
CID 146642042
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 108896282
1-(cyanomethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61314990
1-(2-fluoro-3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 97161924
1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[5-(4-ethylpiperazin-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea
CID 164573330

Frequently Asked Questions

What is the IUPAC name of ethane;2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-pyrrolo[3,2-b]pyridin-5-yl]ethynyl thiohypoiodite?
The IUPAC name of ethane;2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-pyrrolo[3,2-b]pyridin-5-yl]ethynyl thiohypoiodite (CID 153389321) is ethane;2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-pyrrolo[3,2-b]pyridin-5-yl]ethynyl thiohypoiodite.
What is the SMILES notation for ethane;2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-pyrrolo[3,2-b]pyridin-5-yl]ethynyl thiohypoiodite?
The canonical SMILES for ethane;2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-pyrrolo[3,2-b]pyridin-5-yl]ethynyl thiohypoiodite is CC.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ccc(C#CSI)nc12.
What is the InChIKey of ethane;2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-pyrrolo[3,2-b]pyridin-5-yl]ethynyl thiohypoiodite?
The InChIKey is DCBNNBKUOONUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3IN4OS.C2H6/c18-17(19,20)10-1-3-11(4-2-10)24-16(26)25-14-9-22-13-6-5-12(7-8-27-21)23-15(13)14;1-2/h1-6,9,22H,(H2,24,25,26);1-2H3.
What are the key properties of ethane;2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-pyrrolo[3,2-b]pyridin-5-yl]ethynyl thiohypoiodite?
ethane;2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-pyrrolo[3,2-b]pyridin-5-yl]ethynyl thiohypoiodite has a molecular weight of 532.33 g/mol, XLogP of 6.64, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-pyrrolo[3,2-b]pyridin-5-yl]ethynyl thiohypoiodite is sourced from PubChem (CID 153389321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).