[(3S,5S)-5-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate

C33H34FN7O4 — CID 90377217

IUPAC[(3S,5S)-5-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate
SMILESCC(C)NC(=O)c1ccc(F)c(-c2ccc(N)c(C(=O)Nc3cnccc3N3C[C@@H](N)C[C@H](OC(=O)c4ccccc4)C3)n2)c1
InChIInChI=1S/C33H34FN7O4/c1-19(2)38-31(42)21-8-9-25(34)24(14-21)27-11-10-26(36)30(39-27)32(43)40-28-16-37-13-12-29(28)41-17-22(35)15-23(18-41)45-33(44)20-6-4-3-5-7-20/h3-14,16,19,22-23H,15,17-18,35-36H2,1-2H3,(H,38,42)(H,40,43)/t22-,23-/m0/s1
InChIKeyMDLKCBLVAPSSGN-GOTSBHOMSA-N
MW611.68 g/mol
LogP4.02
Rot. Bonds8

About [(3S,5S)-5-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate

[(3S,5S)-5-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate (PubChem CID 90377217) has the molecular formula C33H34FN7O4 and a molecular weight of 611.68 g/mol. Its IUPAC name is [(3S,5S)-5-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,5S)-5-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate
PubChem CID90377217
Molecular FormulaC33H34FN7O4
Molecular Weight611.68 g/mol
Exact Mass611.27
IUPAC Name[(3S,5S)-5-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate
SMILESCC(C)NC(=O)c1ccc(F)c(-c2ccc(N)c(C(=O)Nc3cnccc3N3C[C@@H](N)C[C@H](OC(=O)c4ccccc4)C3)n2)c1
InChIInChI=1S/C33H34FN7O4/c1-19(2)38-31(42)21-8-9-25(34)24(14-21)27-11-10-26(36)30(39-27)32(43)40-28-16-37-13-12-29(28)41-17-22(35)15-23(18-41)45-33(44)20-6-4-3-5-7-20/h3-14,16,19,22-23H,15,17-18,35-36H2,1-2H3,(H,38,42)(H,40,43)/t22-,23-/m0/s1
InChIKeyMDLKCBLVAPSSGN-GOTSBHOMSA-N
XLogP4.02
TPSA165.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.68
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate?
The IUPAC name of [(3S,5S)-5-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate (CID 90377217) is [(3S,5S)-5-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate.
What is the SMILES notation for [(3S,5S)-5-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate?
The canonical SMILES for [(3S,5S)-5-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate is CC(C)NC(=O)c1ccc(F)c(-c2ccc(N)c(C(=O)Nc3cnccc3N3C[C@@H](N)C[C@H](OC(=O)c4ccccc4)C3)n2)c1.
What is the InChIKey of [(3S,5S)-5-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate?
The InChIKey is MDLKCBLVAPSSGN-GOTSBHOMSA-N. The full InChI is InChI=1S/C33H34FN7O4/c1-19(2)38-31(42)21-8-9-25(34)24(14-21)27-11-10-26(36)30(39-27)32(43)40-28-16-37-13-12-29(28)41-17-22(35)15-23(18-41)45-33(44)20-6-4-3-5-7-20/h3-14,16,19,22-23H,15,17-18,35-36H2,1-2H3,(H,38,42)(H,40,43)/t22-,23-/m0/s1.
What are the key properties of [(3S,5S)-5-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate?
[(3S,5S)-5-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate has a molecular weight of 611.68 g/mol, XLogP of 4.02, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate is sourced from PubChem (CID 90377217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).