tert-butyl (4S)-4-[[5-cyano-6-[(1-ethylindazol-5-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-phenylpentanoate

C30H33FN6O2 — CID 158350510

IUPACtert-butyl (4S)-4-[[5-cyano-6-[(1-ethylindazol-5-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-phenylpentanoate
SMILESCCn1ncc2cc(Nc3nc(N[C@@H](CCC(=O)OC(C)(C)C)Cc4ccccc4)c(F)cc3C#N)ccc21
InChIInChI=1S/C30H33FN6O2/c1-5-37-26-13-11-24(16-22(26)19-33-37)34-28-21(18-32)17-25(31)29(36-28)35-23(15-20-9-7-6-8-10-20)12-14-27(38)39-30(2,3)4/h6-11,13,16-17,19,23H,5,12,14-15H2,1-4H3,(H2,34,35,36)/t23-/m0/s1
InChIKeyGSGGSINJFIPFOE-QHCPKHFHSA-N
MW528.63 g/mol
LogP6.35
Rot. Bonds10

About tert-butyl (4S)-4-[[5-cyano-6-[(1-ethylindazol-5-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-phenylpentanoate

tert-butyl (4S)-4-[[5-cyano-6-[(1-ethylindazol-5-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-phenylpentanoate (PubChem CID 158350510) has the molecular formula C30H33FN6O2 and a molecular weight of 528.63 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[5-cyano-6-[(1-ethylindazol-5-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-phenylpentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[[5-cyano-6-[(1-ethylindazol-5-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-phenylpentanoate
PubChem CID158350510
Molecular FormulaC30H33FN6O2
Molecular Weight528.63 g/mol
Exact Mass528.26
IUPAC Nametert-butyl (4S)-4-[[5-cyano-6-[(1-ethylindazol-5-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-phenylpentanoate
SMILESCCn1ncc2cc(Nc3nc(N[C@@H](CCC(=O)OC(C)(C)C)Cc4ccccc4)c(F)cc3C#N)ccc21
InChIInChI=1S/C30H33FN6O2/c1-5-37-26-13-11-24(16-22(26)19-33-37)34-28-21(18-32)17-25(31)29(36-28)35-23(15-20-9-7-6-8-10-20)12-14-27(38)39-30(2,3)4/h6-11,13,16-17,19,23H,5,12,14-15H2,1-4H3,(H2,34,35,36)/t23-/m0/s1
InChIKeyGSGGSINJFIPFOE-QHCPKHFHSA-N
XLogP6.35
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (4S)-4-[[5-cyano-6-[(1-ethylindazol-5-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-phenylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S,3R)-3-[[5-cyano-6-[(1-ethylindazol-6-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-methylhexan-2-yl]carbamate
CID 71617708
tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[(5-pyrazol-1-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-3-methyloctanoate
CID 159810887
N-[2-[[5-(1-aminoethenyl)-6-[(1-ethylindazol-5-yl)amino]-3-fluoro-2-pyridinyl]amino]butyl]-3,3-dimethylbutanamide
CID 134187791
6-(3-aminobutan-2-ylamino)-2-[(1-ethylindazol-5-yl)amino]-5-fluoropyridine-3-carboxamide
CID 135305750
tert-butyl (3R,4R)-4-[[5-cyano-3-fluoro-6-[[2-(2-methoxyethoxy)-4-pyridinyl]amino]-2-pyridinyl]amino]-3,5-dimethylhexanoate
CID 161039856
tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methoxy-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-5-ethoxy-3-methylpentanoate
CID 147038344
tert-butyl (3R,4R)-4-[[5-carbamoyl-3-fluoro-6-[(1-methylindazol-5-yl)amino]-2-pyridinyl]amino]-3-ethylpentanoate
CID 147863066
tert-butyl N-[(2S)-2-[(5-cyano-3-fluoro-6-methyl-2-pyridinyl)amino]-3-pyrazol-1-ylpropyl]carbamate
CID 163415359
ethyl 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indazole-5-carboxylate
CID 19084979
tert-butyl N-[(2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-phenylpropan-2-yl]carbamate
CID 134187768
6-(4-aminohexan-3-ylamino)-5-fluoro-2-[(1-methylindazol-5-yl)amino]pyridine-3-carboxamide
CID 135305660
tert-butyl (3R,4R)-4-[[5-carbamoyl-3-fluoro-6-[(5-fluoro-6-morpholin-4-yl-3-pyridinyl)amino]-2-pyridinyl]amino]-3-methyl-5-phenylpentanoate
CID 152953987

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[5-cyano-6-[(1-ethylindazol-5-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-phenylpentanoate?
The IUPAC name of tert-butyl (4S)-4-[[5-cyano-6-[(1-ethylindazol-5-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-phenylpentanoate (CID 158350510) is tert-butyl (4S)-4-[[5-cyano-6-[(1-ethylindazol-5-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-phenylpentanoate.
What is the SMILES notation for tert-butyl (4S)-4-[[5-cyano-6-[(1-ethylindazol-5-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-phenylpentanoate?
The canonical SMILES for tert-butyl (4S)-4-[[5-cyano-6-[(1-ethylindazol-5-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-phenylpentanoate is CCn1ncc2cc(Nc3nc(N[C@@H](CCC(=O)OC(C)(C)C)Cc4ccccc4)c(F)cc3C#N)ccc21.
What is the InChIKey of tert-butyl (4S)-4-[[5-cyano-6-[(1-ethylindazol-5-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-phenylpentanoate?
The InChIKey is GSGGSINJFIPFOE-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H33FN6O2/c1-5-37-26-13-11-24(16-22(26)19-33-37)34-28-21(18-32)17-25(31)29(36-28)35-23(15-20-9-7-6-8-10-20)12-14-27(38)39-30(2,3)4/h6-11,13,16-17,19,23H,5,12,14-15H2,1-4H3,(H2,34,35,36)/t23-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[[5-cyano-6-[(1-ethylindazol-5-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-phenylpentanoate?
tert-butyl (4S)-4-[[5-cyano-6-[(1-ethylindazol-5-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-phenylpentanoate has a molecular weight of 528.63 g/mol, XLogP of 6.35, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[[5-cyano-6-[(1-ethylindazol-5-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-phenylpentanoate is sourced from PubChem (CID 158350510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).