tert-butyl N-[6-methyl-5-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine

C50H48F6N8O2 — CID 157332249

IUPACtert-butyl N-[6-methyl-5-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
SMILESCc1nc(N(Cc2ccc(C(F)(F)F)cc2)C(=O)OC(C)(C)C)ccc1C(C)c1c[nH]c2ncccc12.Cc1nc(NCc2ccc(C(F)(F)F)cc2)ccc1Cc1c[nH]c2ncccc12
InChIInChI=1S/C28H29F3N4O2.C22H19F3N4/c1-17(23-15-33-25-22(23)7-6-14-32-25)21-12-13-24(34-18(21)2)35(26(36)37-27(3,4)5)16-19-8-10-20(11-9-19)28(29,30)31;1-14-16(11-17-13-28-21-19(17)3-2-10-26-21)6-9-20(29-14)27-12-15-4-7-18(8-5-15)22(23,24)25/h6-15,17H,16H2,1-5H3,(H,32,33);2-10,13H,11-12H2,1H3,(H,26,28)(H,27,29)
InChIKeyBFKPWRQJCWWLTE-UHFFFAOYSA-N
MW906.98 g/mol
LogP12.87
Rot. Bonds10

About tert-butyl N-[6-methyl-5-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine

tert-butyl N-[6-methyl-5-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine (PubChem CID 157332249) has the molecular formula C50H48F6N8O2 and a molecular weight of 906.98 g/mol. Its IUPAC name is tert-butyl N-[6-methyl-5-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine.

Molecular Properties

Compound Nametert-butyl N-[6-methyl-5-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
PubChem CID157332249
Molecular FormulaC50H48F6N8O2
Molecular Weight906.98 g/mol
Exact Mass906.38
IUPAC Nametert-butyl N-[6-methyl-5-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
SMILESCc1nc(N(Cc2ccc(C(F)(F)F)cc2)C(=O)OC(C)(C)C)ccc1C(C)c1c[nH]c2ncccc12.Cc1nc(NCc2ccc(C(F)(F)F)cc2)ccc1Cc1c[nH]c2ncccc12
InChIInChI=1S/C28H29F3N4O2.C22H19F3N4/c1-17(23-15-33-25-22(23)7-6-14-32-25)21-12-13-24(34-18(21)2)35(26(36)37-27(3,4)5)16-19-8-10-20(11-9-19)28(29,30)31;1-14-16(11-17-13-28-21-19(17)3-2-10-26-21)6-9-20(29-14)27-12-15-4-7-18(8-5-15)22(23,24)25/h6-15,17H,16H2,1-5H3,(H,32,33);2-10,13H,11-12H2,1H3,(H,26,28)(H,27,29)
InChIKeyBFKPWRQJCWWLTE-UHFFFAOYSA-N
XLogP12.87
TPSA124.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.98
LogP ≤ 512.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[6-methyl-5-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-methyl-5-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
The IUPAC name of tert-butyl N-[6-methyl-5-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine (CID 157332249) is tert-butyl N-[6-methyl-5-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine.
What is the SMILES notation for tert-butyl N-[6-methyl-5-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
The canonical SMILES for tert-butyl N-[6-methyl-5-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine is Cc1nc(N(Cc2ccc(C(F)(F)F)cc2)C(=O)OC(C)(C)C)ccc1C(C)c1c[nH]c2ncccc12.Cc1nc(NCc2ccc(C(F)(F)F)cc2)ccc1Cc1c[nH]c2ncccc12.
What is the InChIKey of tert-butyl N-[6-methyl-5-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
The InChIKey is BFKPWRQJCWWLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O2.C22H19F3N4/c1-17(23-15-33-25-22(23)7-6-14-32-25)21-12-13-24(34-18(21)2)35(26(36)37-27(3,4)5)16-19-8-10-20(11-9-19)28(29,30)31;1-14-16(11-17-13-28-21-19(17)3-2-10-26-21)6-9-20(29-14)27-12-15-4-7-18(8-5-15)22(23,24)25/h6-15,17H,16H2,1-5H3,(H,32,33);2-10,13H,11-12H2,1H3,(H,26,28)(H,27,29).
What are the key properties of tert-butyl N-[6-methyl-5-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
tert-butyl N-[6-methyl-5-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine has a molecular weight of 906.98 g/mol, XLogP of 12.87, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-methyl-5-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine is sourced from PubChem (CID 157332249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).