[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

C20H21F3N8O2 — CID 155230345

IUPAC[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
SMILESCNC(=O)Oc1cnc(Nc2n[nH]c(-c3cc4c(cn3)N(C(C)C)CC4)n2)c(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N8O2/c1-10(2)31-5-4-11-6-14(25-9-15(11)31)17-28-18(30-29-17)27-16-13(20(21,22)23)7-12(8-26-16)33-19(32)24-3/h6-10H,4-5H2,1-3H3,(H,24,32)(H2,26,27,28,29,30)
InChIKeyHAFBWVNVYVMPDR-UHFFFAOYSA-N
MW462.44 g/mol
LogP3.51
Rot. Bonds5

About [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

[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 (PubChem CID 155230345) has the molecular formula C20H21F3N8O2 and a molecular weight of 462.44 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID155230345
Molecular FormulaC20H21F3N8O2
Molecular Weight462.44 g/mol
Exact Mass462.17
IUPAC Name[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
SMILESCNC(=O)Oc1cnc(Nc2n[nH]c(-c3cc4c(cn3)N(C(C)C)CC4)n2)c(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N8O2/c1-10(2)31-5-4-11-6-14(25-9-15(11)31)17-28-18(30-29-17)27-16-13(20(21,22)23)7-12(8-26-16)33-19(32)24-3/h6-10H,4-5H2,1-3H3,(H,24,32)(H2,26,27,28,29,30)
InChIKeyHAFBWVNVYVMPDR-UHFFFAOYSA-N
XLogP3.51
TPSA120.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CNC(=O)Oc1cnc(Nc2n[nH]c(-c3cc4c(cn3)N(C(C)C)CC4)n2)c(C(F)(F)F)c1.
What is the InChIKey of [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?
The InChIKey is HAFBWVNVYVMPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N8O2/c1-10(2)31-5-4-11-6-14(25-9-15(11)31)17-28-18(30-29-17)27-16-13(20(21,22)23)7-12(8-26-16)33-19(32)24-3/h6-10H,4-5H2,1-3H3,(H,24,32)(H2,26,27,28,29,30).
What are the key properties of [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?
[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 has a molecular weight of 462.44 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 155230345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).