[(3R,4S,5S)-3-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid

C28H33FN8O4 — CID 118060881

IUPAC[(3R,4S,5S)-3-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid
SMILESCC(C)NC(=O)c1ccc(F)c(-c2ccc(N)c(C(=O)Nc3cnccc3N3C[C@@H](N)[C@@H](NC(=O)O)[C@@H](C)C3)n2)c1
InChIInChI=1S/C28H33FN8O4/c1-14(2)33-26(38)16-4-5-18(29)17(10-16)21-7-6-19(30)25(34-21)27(39)35-22-11-32-9-8-23(22)37-12-15(3)24(20(31)13-37)36-28(40)41/h4-11,14-15,20,24,36H,12-13,30-31H2,1-3H3,(H,33,38)(H,35,39)(H,40,41)/t15-,20+,24-/m0/s1
InChIKeyBARXHKSYWONXLQ-VNJOCVIMSA-N
MW564.62 g/mol
LogP2.67
Rot. Bonds7

About [(3R,4S,5S)-3-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid

[(3R,4S,5S)-3-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid (PubChem CID 118060881) has the molecular formula C28H33FN8O4 and a molecular weight of 564.62 g/mol. Its IUPAC name is [(3R,4S,5S)-3-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[(3R,4S,5S)-3-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid
PubChem CID118060881
Molecular FormulaC28H33FN8O4
Molecular Weight564.62 g/mol
Exact Mass564.26
IUPAC Name[(3R,4S,5S)-3-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid
SMILESCC(C)NC(=O)c1ccc(F)c(-c2ccc(N)c(C(=O)Nc3cnccc3N3C[C@@H](N)[C@@H](NC(=O)O)[C@@H](C)C3)n2)c1
InChIInChI=1S/C28H33FN8O4/c1-14(2)33-26(38)16-4-5-18(29)17(10-16)21-7-6-19(30)25(34-21)27(39)35-22-11-32-9-8-23(22)37-12-15(3)24(20(31)13-37)36-28(40)41/h4-11,14-15,20,24,36H,12-13,30-31H2,1-3H3,(H,33,38)(H,35,39)(H,40,41)/t15-,20+,24-/m0/s1
InChIKeyBARXHKSYWONXLQ-VNJOCVIMSA-N
XLogP2.67
TPSA188.59 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 52.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze [(3R,4S,5S)-3-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S)-3-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid?
The IUPAC name of [(3R,4S,5S)-3-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid (CID 118060881) is [(3R,4S,5S)-3-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid.
What is the SMILES notation for [(3R,4S,5S)-3-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid?
The canonical SMILES for [(3R,4S,5S)-3-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid is CC(C)NC(=O)c1ccc(F)c(-c2ccc(N)c(C(=O)Nc3cnccc3N3C[C@@H](N)[C@@H](NC(=O)O)[C@@H](C)C3)n2)c1.
What is the InChIKey of [(3R,4S,5S)-3-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid?
The InChIKey is BARXHKSYWONXLQ-VNJOCVIMSA-N. The full InChI is InChI=1S/C28H33FN8O4/c1-14(2)33-26(38)16-4-5-18(29)17(10-16)21-7-6-19(30)25(34-21)27(39)35-22-11-32-9-8-23(22)37-12-15(3)24(20(31)13-37)36-28(40)41/h4-11,14-15,20,24,36H,12-13,30-31H2,1-3H3,(H,33,38)(H,35,39)(H,40,41)/t15-,20+,24-/m0/s1.
What are the key properties of [(3R,4S,5S)-3-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid?
[(3R,4S,5S)-3-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid has a molecular weight of 564.62 g/mol, XLogP of 2.67, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S)-3-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid is sourced from PubChem (CID 118060881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).