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

C28H32FN9O3 — CID 153216010

IUPACtert-butyl (3R,4S)-4-[[5-carbamoyl-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-pyridin-2-ylbutanoate
SMILESCc1ncc(Nc2nc(N[C@H](c3ccccn3)[C@H](C)CC(=O)OC(C)(C)C)c(F)cc2C(N)=O)cc1-n1nccn1
InChIInChI=1S/C28H32FN9O3/c1-16(12-23(39)41-28(3,4)5)24(21-8-6-7-9-31-21)36-27-20(29)14-19(25(30)40)26(37-27)35-18-13-22(17(2)32-15-18)38-33-10-11-34-38/h6-11,13-16,24H,12H2,1-5H3,(H2,30,40)(H2,35,36,37)/t16-,24+/m1/s1
InChIKeyWMSMQQJFFUYSFD-GYCJOSAFSA-N
MW561.62 g/mol
LogP4.26
Rot. Bonds10

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

tert-butyl (3R,4S)-4-[[5-carbamoyl-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-pyridin-2-ylbutanoate (PubChem CID 153216010) has the molecular formula C28H32FN9O3 and a molecular weight of 561.62 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-[[5-carbamoyl-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-pyridin-2-ylbutanoate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-[[5-carbamoyl-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-pyridin-2-ylbutanoate
PubChem CID153216010
Molecular FormulaC28H32FN9O3
Molecular Weight561.62 g/mol
Exact Mass561.26
IUPAC Nametert-butyl (3R,4S)-4-[[5-carbamoyl-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-pyridin-2-ylbutanoate
SMILESCc1ncc(Nc2nc(N[C@H](c3ccccn3)[C@H](C)CC(=O)OC(C)(C)C)c(F)cc2C(N)=O)cc1-n1nccn1
InChIInChI=1S/C28H32FN9O3/c1-16(12-23(39)41-28(3,4)5)24(21-8-6-7-9-31-21)36-27-20(29)14-19(25(30)40)26(37-27)35-18-13-22(17(2)32-15-18)38-33-10-11-34-38/h6-11,13-16,24H,12H2,1-5H3,(H2,30,40)(H2,35,36,37)/t16-,24+/m1/s1
InChIKeyWMSMQQJFFUYSFD-GYCJOSAFSA-N
XLogP4.26
TPSA162.83 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.62
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-[[5-carbamoyl-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-pyridin-2-ylbutanoate?
The IUPAC name of tert-butyl (3R,4S)-4-[[5-carbamoyl-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-pyridin-2-ylbutanoate (CID 153216010) is tert-butyl (3R,4S)-4-[[5-carbamoyl-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-pyridin-2-ylbutanoate.
What is the SMILES notation for tert-butyl (3R,4S)-4-[[5-carbamoyl-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-pyridin-2-ylbutanoate?
The canonical SMILES for tert-butyl (3R,4S)-4-[[5-carbamoyl-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-pyridin-2-ylbutanoate is Cc1ncc(Nc2nc(N[C@H](c3ccccn3)[C@H](C)CC(=O)OC(C)(C)C)c(F)cc2C(N)=O)cc1-n1nccn1.
What is the InChIKey of tert-butyl (3R,4S)-4-[[5-carbamoyl-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-pyridin-2-ylbutanoate?
The InChIKey is WMSMQQJFFUYSFD-GYCJOSAFSA-N. The full InChI is InChI=1S/C28H32FN9O3/c1-16(12-23(39)41-28(3,4)5)24(21-8-6-7-9-31-21)36-27-20(29)14-19(25(30)40)26(37-27)35-18-13-22(17(2)32-15-18)38-33-10-11-34-38/h6-11,13-16,24H,12H2,1-5H3,(H2,30,40)(H2,35,36,37)/t16-,24+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-4-[[5-carbamoyl-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-pyridin-2-ylbutanoate?
tert-butyl (3R,4S)-4-[[5-carbamoyl-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-pyridin-2-ylbutanoate has a molecular weight of 561.62 g/mol, XLogP of 4.26, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-[[5-carbamoyl-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-pyridin-2-ylbutanoate is sourced from PubChem (CID 153216010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).