[2-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[3,2-c]pyridin-6-yl)methylidene]carbamothioyl]amino]-5-(trifluoromethyl)-3-pyridinyl] N-methylcarbamate

C20H22F3N7O2S — CID 155230401

IUPAC[2-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[3,2-c]pyridin-6-yl)methylidene]carbamothioyl]amino]-5-(trifluoromethyl)-3-pyridinyl] N-methylcarbamate
SMILESCNC(=O)Oc1cc(C(F)(F)F)cnc1NC(=S)/N=C(\N)c1cc2c(cn1)CCN2C(C)C
InChIInChI=1S/C20H22F3N7O2S/c1-10(2)30-5-4-11-8-26-13(7-14(11)30)16(24)28-18(33)29-17-15(32-19(31)25-3)6-12(9-27-17)20(21,22)23/h6-10H,4-5H2,1-3H3,(H,25,31)(H3,24,27,28,29,33)
InChIKeyQESXQGFUFZHWNR-UHFFFAOYSA-N
MW481.50 g/mol
LogP3.09
Rot. Bonds4

About [2-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[3,2-c]pyridin-6-yl)methylidene]carbamothioyl]amino]-5-(trifluoromethyl)-3-pyridinyl] N-methylcarbamate

[2-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[3,2-c]pyridin-6-yl)methylidene]carbamothioyl]amino]-5-(trifluoromethyl)-3-pyridinyl] N-methylcarbamate (PubChem CID 155230401) has the molecular formula C20H22F3N7O2S and a molecular weight of 481.50 g/mol. Its IUPAC name is [2-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[3,2-c]pyridin-6-yl)methylidene]carbamothioyl]amino]-5-(trifluoromethyl)-3-pyridinyl] N-methylcarbamate.

Molecular Properties

Compound Name[2-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[3,2-c]pyridin-6-yl)methylidene]carbamothioyl]amino]-5-(trifluoromethyl)-3-pyridinyl] N-methylcarbamate
PubChem CID155230401
Molecular FormulaC20H22F3N7O2S
Molecular Weight481.50 g/mol
Exact Mass481.15
IUPAC Name[2-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[3,2-c]pyridin-6-yl)methylidene]carbamothioyl]amino]-5-(trifluoromethyl)-3-pyridinyl] N-methylcarbamate
SMILESCNC(=O)Oc1cc(C(F)(F)F)cnc1NC(=S)/N=C(\N)c1cc2c(cn1)CCN2C(C)C
InChIInChI=1S/C20H22F3N7O2S/c1-10(2)30-5-4-11-8-26-13(7-14(11)30)16(24)28-18(33)29-17-15(32-19(31)25-3)6-12(9-27-17)20(21,22)23/h6-10H,4-5H2,1-3H3,(H,25,31)(H3,24,27,28,29,33)
InChIKeyQESXQGFUFZHWNR-UHFFFAOYSA-N
XLogP3.09
TPSA117.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [2-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[3,2-c]pyridin-6-yl)methylidene]carbamothioyl]amino]-5-(trifluoromethyl)-3-pyridinyl] N-methylcarbamate with MolForge

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Related Compounds

[6-[[5-(1-propan-2-yl-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl)-1H-1,2,4-triazol-3-yl]amino]-5-(trifluoromethyl)-3-pyridinyl] N-methylcarbamate
CID 155230345
methyl N-[3-[fluoro(phosphanyl)methoxy]-5-(trifluoromethyl)-2-pyridinyl]carbamate
CID 166824016
tert-butyl N-[2-[[amino-(4-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-4-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate
CID 175891781
ethyl N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]carbamothioyl]carbamate
CID 21464448
(2S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 8908325
2-(propan-2-ylamino)-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 90093440
ethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]piperidine-1-carboxylate
CID 3411911
3-(4-fluorophenoxy)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 1478735
1-methyl-2,3-dihydropyrrolo[3,2-c]pyridine-6-carboxylic acid
CID 84656375
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylpropanoate
CID 2404388
tert-butyl N-[2-[[amino-(5-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-5-(difluoromethyl)-3-pyridinyl]-N-methylcarbamate
CID 172682672
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 46560870

Frequently Asked Questions

What is the IUPAC name of [2-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[3,2-c]pyridin-6-yl)methylidene]carbamothioyl]amino]-5-(trifluoromethyl)-3-pyridinyl] N-methylcarbamate?
The IUPAC name of [2-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[3,2-c]pyridin-6-yl)methylidene]carbamothioyl]amino]-5-(trifluoromethyl)-3-pyridinyl] N-methylcarbamate (CID 155230401) is [2-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[3,2-c]pyridin-6-yl)methylidene]carbamothioyl]amino]-5-(trifluoromethyl)-3-pyridinyl] N-methylcarbamate.
What is the SMILES notation for [2-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[3,2-c]pyridin-6-yl)methylidene]carbamothioyl]amino]-5-(trifluoromethyl)-3-pyridinyl] N-methylcarbamate?
The canonical SMILES for [2-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[3,2-c]pyridin-6-yl)methylidene]carbamothioyl]amino]-5-(trifluoromethyl)-3-pyridinyl] N-methylcarbamate is CNC(=O)Oc1cc(C(F)(F)F)cnc1NC(=S)/N=C(\N)c1cc2c(cn1)CCN2C(C)C.
What is the InChIKey of [2-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[3,2-c]pyridin-6-yl)methylidene]carbamothioyl]amino]-5-(trifluoromethyl)-3-pyridinyl] N-methylcarbamate?
The InChIKey is QESXQGFUFZHWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7O2S/c1-10(2)30-5-4-11-8-26-13(7-14(11)30)16(24)28-18(33)29-17-15(32-19(31)25-3)6-12(9-27-17)20(21,22)23/h6-10H,4-5H2,1-3H3,(H,25,31)(H3,24,27,28,29,33).
What are the key properties of [2-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[3,2-c]pyridin-6-yl)methylidene]carbamothioyl]amino]-5-(trifluoromethyl)-3-pyridinyl] N-methylcarbamate?
[2-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[3,2-c]pyridin-6-yl)methylidene]carbamothioyl]amino]-5-(trifluoromethyl)-3-pyridinyl] N-methylcarbamate has a molecular weight of 481.50 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[3,2-c]pyridin-6-yl)methylidene]carbamothioyl]amino]-5-(trifluoromethyl)-3-pyridinyl] N-methylcarbamate is sourced from PubChem (CID 155230401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).