tert-butyl 4-[4-[3-(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C26H31N7O2 — CID 143483013

IUPACtert-butyl 4-[4-[3-(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCN1C=NNC1c1cccc(Nc2ccnc3[nH]c(C4=CCN(C(=O)OC(C)(C)C)CC4)cc23)c1
InChIInChI=1S/C26H31N7O2/c1-26(2,3)35-25(34)33-12-9-17(10-13-33)22-15-20-21(8-11-27-23(20)30-22)29-19-7-5-6-18(14-19)24-31-28-16-32(24)4/h5-9,11,14-16,24,31H,10,12-13H2,1-4H3,(H2,27,29,30)
InChIKeyMGTNIUYHRFGFEK-UHFFFAOYSA-N
MW473.58 g/mol
LogP4.81
Rot. Bonds4

About tert-butyl 4-[4-[3-(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-[3-(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 143483013) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID143483013
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Nametert-butyl 4-[4-[3-(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCN1C=NNC1c1cccc(Nc2ccnc3[nH]c(C4=CCN(C(=O)OC(C)(C)C)CC4)cc23)c1
InChIInChI=1S/C26H31N7O2/c1-26(2,3)35-25(34)33-12-9-17(10-13-33)22-15-20-21(8-11-27-23(20)30-22)29-19-7-5-6-18(14-19)24-31-28-16-32(24)4/h5-9,11,14-16,24,31H,10,12-13H2,1-4H3,(H2,27,29,30)
InChIKeyMGTNIUYHRFGFEK-UHFFFAOYSA-N
XLogP4.81
TPSA97.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-[3-(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

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tert-butyl 4-[4-(3-carbamoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
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tert-butyl 4-[4-[(4-chloro-3-methoxy-5-methylcyclohexa-1,5-dien-1-yl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
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tert-butyl 4-[4-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
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tert-butyl 4-[4-[(3-ethyl-2H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58709831
tert-butyl 4-[4-[5-fluoro-2-(trideuteriomethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90420042
4-[4-(2,3-dihydro-1H-indazol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxamide
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tert-butyl 4-[5-cyano-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58709975
1-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylheptan-1-one;ethane
CID 143483174

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 143483013) is tert-butyl 4-[4-[3-(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CN1C=NNC1c1cccc(Nc2ccnc3[nH]c(C4=CCN(C(=O)OC(C)(C)C)CC4)cc23)c1.
What is the InChIKey of tert-butyl 4-[4-[3-(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is MGTNIUYHRFGFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-26(2,3)35-25(34)33-12-9-17(10-13-33)22-15-20-21(8-11-27-23(20)30-22)29-19-7-5-6-18(14-19)24-31-28-16-32(24)4/h5-9,11,14-16,24,31H,10,12-13H2,1-4H3,(H2,27,29,30).
What are the key properties of tert-butyl 4-[4-[3-(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-[3-(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 473.58 g/mol, XLogP of 4.81, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 143483013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).