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

C29H31FN8O2 — CID 152909098

IUPACtert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-phenylbutanoate
SMILESCc1ncc(Nc2nc(N[C@H](c3ccccc3)[C@H](C)CC(=O)OC(C)(C)C)c(F)cc2C#N)cc1-n1nccn1
InChIInChI=1S/C29H31FN8O2/c1-18(13-25(39)40-29(3,4)5)26(20-9-7-6-8-10-20)36-28-23(30)14-21(16-31)27(37-28)35-22-15-24(19(2)32-17-22)38-33-11-12-34-38/h6-12,14-15,17-18,26H,13H2,1-5H3,(H2,35,36,37)/t18-,26+/m1/s1
InChIKeyUGVNEGYEIAKACL-DWXRJYCRSA-N
MW542.62 g/mol
LogP5.64
Rot. Bonds9

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

tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-phenylbutanoate (PubChem CID 152909098) has the molecular formula C29H31FN8O2 and a molecular weight of 542.62 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-phenylbutanoate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-phenylbutanoate
PubChem CID152909098
Molecular FormulaC29H31FN8O2
Molecular Weight542.62 g/mol
Exact Mass542.26
IUPAC Nametert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-phenylbutanoate
SMILESCc1ncc(Nc2nc(N[C@H](c3ccccc3)[C@H](C)CC(=O)OC(C)(C)C)c(F)cc2C#N)cc1-n1nccn1
InChIInChI=1S/C29H31FN8O2/c1-18(13-25(39)40-29(3,4)5)26(20-9-7-6-8-10-20)36-28-23(30)14-21(16-31)27(37-28)35-22-15-24(19(2)32-17-22)38-33-11-12-34-38/h6-12,14-15,17-18,26H,13H2,1-5H3,(H2,35,36,37)/t18-,26+/m1/s1
InChIKeyUGVNEGYEIAKACL-DWXRJYCRSA-N
XLogP5.64
TPSA130.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.62
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Launch Full Analysis

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
Tert-butyl 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 90007760
[(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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-phenylbutanoate?
The IUPAC name of tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-phenylbutanoate (CID 152909098) is tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-phenylbutanoate.
What is the SMILES notation for tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-phenylbutanoate?
The canonical SMILES for tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-phenylbutanoate is Cc1ncc(Nc2nc(N[C@H](c3ccccc3)[C@H](C)CC(=O)OC(C)(C)C)c(F)cc2C#N)cc1-n1nccn1.
What is the InChIKey of tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-phenylbutanoate?
The InChIKey is UGVNEGYEIAKACL-DWXRJYCRSA-N. The full InChI is InChI=1S/C29H31FN8O2/c1-18(13-25(39)40-29(3,4)5)26(20-9-7-6-8-10-20)36-28-23(30)14-21(16-31)27(37-28)35-22-15-24(19(2)32-17-22)38-33-11-12-34-38/h6-12,14-15,17-18,26H,13H2,1-5H3,(H2,35,36,37)/t18-,26+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-phenylbutanoate?
tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-phenylbutanoate has a molecular weight of 542.62 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-phenylbutanoate is sourced from PubChem (CID 152909098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).