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

C29H31FN8O2 — CID 153127432

IUPACtert-butyl (4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-5-phenylpentanoate
SMILESCc1ncc(Nc2nc(N[C@@H](CCC(=O)OC(C)(C)C)Cc3ccccc3)c(F)cc2C#N)cc1-n1nccn1
InChIInChI=1S/C29H31FN8O2/c1-19-25(38-33-12-13-34-38)16-23(18-32-19)36-27-21(17-31)15-24(30)28(37-27)35-22(14-20-8-6-5-7-9-20)10-11-26(39)40-29(2,3)4/h5-9,12-13,15-16,18,22H,10-11,14H2,1-4H3,(H2,35,36,37)/t22-/m0/s1
InChIKeyVWBHUYNVCPJSDJ-QFIPXVFZSA-N
MW542.62 g/mol
LogP5.27
Rot. Bonds10

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

tert-butyl (4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-5-phenylpentanoate (PubChem CID 153127432) has the molecular formula C29H31FN8O2 and a molecular weight of 542.62 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-5-phenylpentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-5-phenylpentanoate
PubChem CID153127432
Molecular FormulaC29H31FN8O2
Molecular Weight542.62 g/mol
Exact Mass542.26
IUPAC Nametert-butyl (4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-5-phenylpentanoate
SMILESCc1ncc(Nc2nc(N[C@@H](CCC(=O)OC(C)(C)C)Cc3ccccc3)c(F)cc2C#N)cc1-n1nccn1
InChIInChI=1S/C29H31FN8O2/c1-19-25(38-33-12-13-34-38)16-23(18-32-19)36-27-21(17-31)15-24(30)28(37-27)35-22(14-20-8-6-5-7-9-20)10-11-26(39)40-29(2,3)4/h5-9,12-13,15-16,18,22H,10-11,14H2,1-4H3,(H2,35,36,37)/t22-/m0/s1
InChIKeyVWBHUYNVCPJSDJ-QFIPXVFZSA-N
XLogP5.27
TPSA130.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.62
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

3-(3-Fluorophenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]butanoic acid
CID 10112992
3-(3-fluorophenyl)-4-[4-[(E)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-1-enyl]pyrazol-1-yl]butanoic acid
CID 21927940
2-[6-(3-Cyano-1-methylpyrazol-4-yl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-pyridin-3-ylacetamide
CID 67101217
2-[5-Cyano-2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-pyridin-3-ylacetamide
CID 67101811
2-[6-(5-Cyano-1-methylpyrazol-4-yl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-pyridin-3-ylacetamide
CID 67101896
3-(3-fluorophenyl)-4-[4-[(Z)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-1-enyl]pyrazol-1-yl]butanoic acid
CID 69590529
3-(3-Fluorophenyl)-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-1-enyl]pyrazol-1-yl]butanoic acid
CID 69590530
tert-butyl N-[(2S,3R)-3-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]pentan-2-yl]carbamate
CID 71616079
[(1R,2S)-1-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-1-(4-fluorophenyl)propan-2-yl]carbamic acid
CID 117642685
[(1S,2S)-1-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-1-(4-fluorophenyl)propan-2-yl]carbamic acid
CID 117642687
[(1R,2S)-1-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-1-(3,4-difluorophenyl)propan-2-yl]carbamic acid
CID 117643130
[(1S,2S)-1-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-1-(3,4-difluorophenyl)propan-2-yl]carbamic acid
CID 117643134

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-5-phenylpentanoate?
The IUPAC name of tert-butyl (4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-5-phenylpentanoate (CID 153127432) is tert-butyl (4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-5-phenylpentanoate.
What is the SMILES notation for tert-butyl (4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-5-phenylpentanoate?
The canonical SMILES for tert-butyl (4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-5-phenylpentanoate is Cc1ncc(Nc2nc(N[C@@H](CCC(=O)OC(C)(C)C)Cc3ccccc3)c(F)cc2C#N)cc1-n1nccn1.
What is the InChIKey of tert-butyl (4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-5-phenylpentanoate?
The InChIKey is VWBHUYNVCPJSDJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H31FN8O2/c1-19-25(38-33-12-13-34-38)16-23(18-32-19)36-27-21(17-31)15-24(30)28(37-27)35-22(14-20-8-6-5-7-9-20)10-11-26(39)40-29(2,3)4/h5-9,12-13,15-16,18,22H,10-11,14H2,1-4H3,(H2,35,36,37)/t22-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-5-phenylpentanoate?
tert-butyl (4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-5-phenylpentanoate has a molecular weight of 542.62 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-5-phenylpentanoate is sourced from PubChem (CID 153127432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).