tert-butyl 3-[[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenoxy]methyl]indazole-1-carboxylate

C27H27ClN4O4 — CID 156907064

IUPACtert-butyl 3-[[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenoxy]methyl]indazole-1-carboxylate
SMILESCc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2nn(C(=O)OC(C)(C)C)c3ccccc23)c1
InChIInChI=1S/C27H27ClN4O4/c1-17-9-10-29-15-22(17)30-25(33)13-18-11-19(28)14-20(12-18)35-16-23-21-7-5-6-8-24(21)32(31-23)26(34)36-27(2,3)4/h5-12,14-15H,13,16H2,1-4H3,(H,30,33)
InChIKeyAGNHHQMBMIEYIJ-UHFFFAOYSA-N
MW506.99 g/mol
LogP5.94
Rot. Bonds6

About tert-butyl 3-[[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenoxy]methyl]indazole-1-carboxylate

tert-butyl 3-[[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenoxy]methyl]indazole-1-carboxylate (PubChem CID 156907064) has the molecular formula C27H27ClN4O4 and a molecular weight of 506.99 g/mol. Its IUPAC name is tert-butyl 3-[[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenoxy]methyl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenoxy]methyl]indazole-1-carboxylate
PubChem CID156907064
Molecular FormulaC27H27ClN4O4
Molecular Weight506.99 g/mol
Exact Mass506.17
IUPAC Nametert-butyl 3-[[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenoxy]methyl]indazole-1-carboxylate
SMILESCc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2nn(C(=O)OC(C)(C)C)c3ccccc23)c1
InChIInChI=1S/C27H27ClN4O4/c1-17-9-10-29-15-22(17)30-25(33)13-18-11-19(28)14-20(12-18)35-16-23-21-7-5-6-8-24(21)32(31-23)26(34)36-27(2,3)4/h5-12,14-15H,13,16H2,1-4H3,(H,30,33)
InChIKeyAGNHHQMBMIEYIJ-UHFFFAOYSA-N
XLogP5.94
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.99
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenoxy]methyl]indazole-1-carboxylate with MolForge

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Related Compounds

MAT-POS-173a45da-2
CID 156907033
CHO-MSK-6e55470f-7
CID 156907062
2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxy-2-methyl-N-pyridin-3-ylpropanamide
CID 134805060
2-[1-[(4-chlorophenyl)methyl]-5-methoxyindazol-3-yl]oxy-N-pyridin-3-ylacetamide
CID 67698051
Tert-butyl 5-chloro-3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoyl]indazole-1-carboxylate
CID 140192291
N-[5-[3-formyl-1-(oxan-2-yl)indazol-5-yl]oxy-3-pyridinyl]propanamide
CID 156528739
[1-(Oxan-2-yl)-5-[[5-(propanoylamino)-3-pyridinyl]oxy]indazol-3-yl]methyl acetate
CID 156528744
N-[5-[3-formyl-1-(oxan-2-yl)indazol-5-yl]oxy-3-pyridinyl]-3-methylbutanamide
CID 156528771
5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[4-[[dimethyl(oxo)-lambda6-sulfanylidene]amino]phenyl]-1-(oxan-2-yl)indazole-3-carboxamide
CID 156565603
5-[1-(3,5-dichloro-4-pyridinyl)propoxy]-N-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxamide
CID 162373704
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-(1-ethylpyrazol-4-yl)-1H-indazole-3-carboxamide
CID 162373710
5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazole-3-carboxamide
CID 162373724

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenoxy]methyl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenoxy]methyl]indazole-1-carboxylate (CID 156907064) is tert-butyl 3-[[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenoxy]methyl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenoxy]methyl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenoxy]methyl]indazole-1-carboxylate is Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2nn(C(=O)OC(C)(C)C)c3ccccc23)c1.
What is the InChIKey of tert-butyl 3-[[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenoxy]methyl]indazole-1-carboxylate?
The InChIKey is AGNHHQMBMIEYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O4/c1-17-9-10-29-15-22(17)30-25(33)13-18-11-19(28)14-20(12-18)35-16-23-21-7-5-6-8-24(21)32(31-23)26(34)36-27(2,3)4/h5-12,14-15H,13,16H2,1-4H3,(H,30,33).
What are the key properties of tert-butyl 3-[[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenoxy]methyl]indazole-1-carboxylate?
tert-butyl 3-[[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenoxy]methyl]indazole-1-carboxylate has a molecular weight of 506.99 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenoxy]methyl]indazole-1-carboxylate is sourced from PubChem (CID 156907064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).