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

C20H22F3N7O2S — CID 155230175

IUPAC[6-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl)methylidene]carbamothioyl]amino]-5-(trifluoromethyl)-3-pyridinyl] N-methylcarbamate
SMILESCNC(=O)Oc1cnc(NC(=S)/N=C(\N)c2cc3c(cn2)N(C(C)C)CC3)c(C(F)(F)F)c1
InChIInChI=1S/C20H22F3N7O2S/c1-10(2)30-5-4-11-6-14(26-9-15(11)30)16(24)28-18(33)29-17-13(20(21,22)23)7-12(8-27-17)32-19(31)25-3/h6-10H,4-5H2,1-3H3,(H,25,31)(H3,24,27,28,29,33)
InChIKeyKSECTATYXSMXEK-UHFFFAOYSA-N
MW481.50 g/mol
LogP3.09
Rot. Bonds4

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

[6-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl)methylidene]carbamothioyl]amino]-5-(trifluoromethyl)-3-pyridinyl] N-methylcarbamate (PubChem CID 155230175) has the molecular formula C20H22F3N7O2S and a molecular weight of 481.50 g/mol. Its IUPAC name is [6-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl)methylidene]carbamothioyl]amino]-5-(trifluoromethyl)-3-pyridinyl] N-methylcarbamate.

Molecular Properties

Compound Name[6-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl)methylidene]carbamothioyl]amino]-5-(trifluoromethyl)-3-pyridinyl] N-methylcarbamate
PubChem CID155230175
Molecular FormulaC20H22F3N7O2S
Molecular Weight481.50 g/mol
Exact Mass481.15
IUPAC Name[6-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl)methylidene]carbamothioyl]amino]-5-(trifluoromethyl)-3-pyridinyl] N-methylcarbamate
SMILESCNC(=O)Oc1cnc(NC(=S)/N=C(\N)c2cc3c(cn2)N(C(C)C)CC3)c(C(F)(F)F)c1
InChIInChI=1S/C20H22F3N7O2S/c1-10(2)30-5-4-11-6-14(26-9-15(11)30)16(24)28-18(33)29-17-13(20(21,22)23)7-12(8-27-17)32-19(31)25-3/h6-10H,4-5H2,1-3H3,(H,25,31)(H3,24,27,28,29,33)
InChIKeyKSECTATYXSMXEK-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'}

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Frequently Asked Questions

What is the IUPAC name of [6-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl)methylidene]carbamothioyl]amino]-5-(trifluoromethyl)-3-pyridinyl] N-methylcarbamate?
The IUPAC name of [6-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl)methylidene]carbamothioyl]amino]-5-(trifluoromethyl)-3-pyridinyl] N-methylcarbamate (CID 155230175) is [6-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl)methylidene]carbamothioyl]amino]-5-(trifluoromethyl)-3-pyridinyl] N-methylcarbamate.
What is the SMILES notation for [6-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl)methylidene]carbamothioyl]amino]-5-(trifluoromethyl)-3-pyridinyl] N-methylcarbamate?
The canonical SMILES for [6-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl)methylidene]carbamothioyl]amino]-5-(trifluoromethyl)-3-pyridinyl] N-methylcarbamate is CNC(=O)Oc1cnc(NC(=S)/N=C(\N)c2cc3c(cn2)N(C(C)C)CC3)c(C(F)(F)F)c1.
What is the InChIKey of [6-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl)methylidene]carbamothioyl]amino]-5-(trifluoromethyl)-3-pyridinyl] N-methylcarbamate?
The InChIKey is KSECTATYXSMXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7O2S/c1-10(2)30-5-4-11-6-14(26-9-15(11)30)16(24)28-18(33)29-17-13(20(21,22)23)7-12(8-27-17)32-19(31)25-3/h6-10H,4-5H2,1-3H3,(H,25,31)(H3,24,27,28,29,33).
What are the key properties of [6-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl)methylidene]carbamothioyl]amino]-5-(trifluoromethyl)-3-pyridinyl] N-methylcarbamate?
[6-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[2,3-c]pyridin-5-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 [6-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl)methylidene]carbamothioyl]amino]-5-(trifluoromethyl)-3-pyridinyl] N-methylcarbamate is sourced from PubChem (CID 155230175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).