(3S)-3-[[(R)-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]-cyclopropylmethyl]amino]butanamide;molecular hydrogen

C20H25ClFN3O2 — CID 162190195

IUPAC(3S)-3-[[(R)-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]-cyclopropylmethyl]amino]butanamide;molecular hydrogen
SMILESC[C@@H](CC(N)=O)N[C@@H](c1ccc(Cl)c(C(=O)c2cccnc2)c1F)C1CC1.[H][H].[H][H]
InChIInChI=1S/C20H21ClFN3O2.2H2/c1-11(9-16(23)26)25-19(12-4-5-12)14-6-7-15(21)17(18(14)22)20(27)13-3-2-8-24-10-13;;/h2-3,6-8,10-12,19,25H,4-5,9H2,1H3,(H2,23,26);2*1H/t11-,19+;;/m0../s1
InChIKeyZQESGTPUUUMEGI-XPWQSGHLSA-N
MW393.89 g/mol
LogP3.90
Rot. Bonds8

About (3S)-3-[[(R)-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]-cyclopropylmethyl]amino]butanamide;molecular hydrogen

(3S)-3-[[(R)-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]-cyclopropylmethyl]amino]butanamide;molecular hydrogen (PubChem CID 162190195) has the molecular formula C20H25ClFN3O2 and a molecular weight of 393.89 g/mol. Its IUPAC name is (3S)-3-[[(R)-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]-cyclopropylmethyl]amino]butanamide;molecular hydrogen.

Molecular Properties

Compound Name(3S)-3-[[(R)-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]-cyclopropylmethyl]amino]butanamide;molecular hydrogen
PubChem CID162190195
Molecular FormulaC20H25ClFN3O2
Molecular Weight393.89 g/mol
Exact Mass393.16
IUPAC Name(3S)-3-[[(R)-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]-cyclopropylmethyl]amino]butanamide;molecular hydrogen
SMILESC[C@@H](CC(N)=O)N[C@@H](c1ccc(Cl)c(C(=O)c2cccnc2)c1F)C1CC1.[H][H].[H][H]
InChIInChI=1S/C20H21ClFN3O2.2H2/c1-11(9-16(23)26)25-19(12-4-5-12)14-6-7-15(21)17(18(14)22)20(27)13-3-2-8-24-10-13;;/h2-3,6-8,10-12,19,25H,4-5,9H2,1H3,(H2,23,26);2*1H/t11-,19+;;/m0../s1
InChIKeyZQESGTPUUUMEGI-XPWQSGHLSA-N
XLogP3.90
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(R)-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]-cyclopropylmethyl]amino]butanamide;molecular hydrogen?
The IUPAC name of (3S)-3-[[(R)-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]-cyclopropylmethyl]amino]butanamide;molecular hydrogen (CID 162190195) is (3S)-3-[[(R)-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]-cyclopropylmethyl]amino]butanamide;molecular hydrogen.
What is the SMILES notation for (3S)-3-[[(R)-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]-cyclopropylmethyl]amino]butanamide;molecular hydrogen?
The canonical SMILES for (3S)-3-[[(R)-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]-cyclopropylmethyl]amino]butanamide;molecular hydrogen is C[C@@H](CC(N)=O)N[C@@H](c1ccc(Cl)c(C(=O)c2cccnc2)c1F)C1CC1.[H][H].[H][H].
What is the InChIKey of (3S)-3-[[(R)-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]-cyclopropylmethyl]amino]butanamide;molecular hydrogen?
The InChIKey is ZQESGTPUUUMEGI-XPWQSGHLSA-N. The full InChI is InChI=1S/C20H21ClFN3O2.2H2/c1-11(9-16(23)26)25-19(12-4-5-12)14-6-7-15(21)17(18(14)22)20(27)13-3-2-8-24-10-13;;/h2-3,6-8,10-12,19,25H,4-5,9H2,1H3,(H2,23,26);2*1H/t11-,19+;;/m0../s1.
What are the key properties of (3S)-3-[[(R)-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]-cyclopropylmethyl]amino]butanamide;molecular hydrogen?
(3S)-3-[[(R)-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]-cyclopropylmethyl]amino]butanamide;molecular hydrogen has a molecular weight of 393.89 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(R)-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]-cyclopropylmethyl]amino]butanamide;molecular hydrogen is sourced from PubChem (CID 162190195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).