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

C31H38F2N6O4 — CID 152953987

IUPACtert-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
SMILESC[C@H](CC(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)Nc1nc(Nc2cnc(N3CCOCC3)c(F)c2)c(C(N)=O)cc1F
InChIInChI=1S/C31H38F2N6O4/c1-19(14-26(40)43-31(2,3)4)25(15-20-8-6-5-7-9-20)37-29-23(32)17-22(27(34)41)28(38-29)36-21-16-24(33)30(35-18-21)39-10-12-42-13-11-39/h5-9,16-19,25H,10-15H2,1-4H3,(H2,34,41)(H2,36,37,38)/t19-,25-/m1/s1
InChIKeyUPGHGZFHQKXQHQ-KBMIEXCESA-N
MW596.68 g/mol
LogP4.82
Rot. Bonds11

About 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

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 (PubChem CID 152953987) has the molecular formula C31H38F2N6O4 and a molecular weight of 596.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID152953987
Molecular FormulaC31H38F2N6O4
Molecular Weight596.68 g/mol
Exact Mass596.29
IUPAC Nametert-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
SMILESC[C@H](CC(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)Nc1nc(Nc2cnc(N3CCOCC3)c(F)c2)c(C(N)=O)cc1F
InChIInChI=1S/C31H38F2N6O4/c1-19(14-26(40)43-31(2,3)4)25(15-20-8-6-5-7-9-20)37-29-23(32)17-22(27(34)41)28(38-29)36-21-16-24(33)30(35-18-21)39-10-12-42-13-11-39/h5-9,16-19,25H,10-15H2,1-4H3,(H2,34,41)(H2,36,37,38)/t19-,25-/m1/s1
InChIKeyUPGHGZFHQKXQHQ-KBMIEXCESA-N
XLogP4.82
TPSA131.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.68
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R,4R)-4-[[5-carbamoyl-3-fluoro-6-[(1-methylindazol-5-yl)amino]-2-pyridinyl]amino]-3-ethylpentanoate
CID 147863066
6-(2-aminopentan-3-ylamino)-5-fluoro-2-[[6-methoxy-5-(triazol-2-yl)-3-pyridinyl]amino]pyridine-3-carboxamide
CID 135305755
6-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide
CID 69284810
3-(1-aminoethenyl)-6-ethyl-5-fluoro-N-[5-(fluoromethyl)-6-morpholin-4-yl-3-pyridinyl]pyridin-2-amine
CID 134188081
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
6-(3-aminobutan-2-ylamino)-5-fluoro-2-[(5-phenyl-3-pyridinyl)amino]pyridine-3-carboxamide
CID 135305661
6-(3-aminobutan-2-ylamino)-5-fluoro-2-[(7-methoxyquinolin-3-yl)amino]pyridine-3-carboxamide
CID 135305703
2-(3,5-dimethoxyanilino)-5-fluoro-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 141315242
6-[(1-amino-4,4-difluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide
CID 67514681
6-(2-aminohexan-3-ylamino)-5-fluoro-2-[[7-(2-methoxyethoxy)quinolin-3-yl]amino]pyridine-3-carboxamide
CID 135305651
4-(benzylamino)-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide
CID 46218740
2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
CID 90667141

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](CC(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)Nc1nc(Nc2cnc(N3CCOCC3)c(F)c2)c(C(N)=O)cc1F.
What is the InChIKey of 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?
The InChIKey is UPGHGZFHQKXQHQ-KBMIEXCESA-N. The full InChI is InChI=1S/C31H38F2N6O4/c1-19(14-26(40)43-31(2,3)4)25(15-20-8-6-5-7-9-20)37-29-23(32)17-22(27(34)41)28(38-29)36-21-16-24(33)30(35-18-21)39-10-12-42-13-11-39/h5-9,16-19,25H,10-15H2,1-4H3,(H2,34,41)(H2,36,37,38)/t19-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 596.68 g/mol, XLogP of 4.82, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 152953987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).