(2S,4R)-N-[(R)-(2-amino-3-pyridinyl)-(3-fluoro-4-propan-2-ylphenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride

C20H25ClF2N4O — CID 175772816

IUPAC(2S,4R)-N-[(R)-(2-amino-3-pyridinyl)-(3-fluoro-4-propan-2-ylphenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2)c2cccnc2N)cc1F.Cl
InChIInChI=1S/C20H24F2N4O.ClH/c1-11(2)14-6-5-12(8-16(14)22)18(15-4-3-7-24-19(15)23)26-20(27)17-9-13(21)10-25-17;/h3-8,11,13,17-18,25H,9-10H2,1-2H3,(H2,23,24)(H,26,27);1H/t13-,17+,18-;/m1./s1
InChIKeyZSWHJMCCJUEFBH-IKDJSVAXSA-N
MW410.90 g/mol
LogP3.25
Rot. Bonds5

About (2S,4R)-N-[(R)-(2-amino-3-pyridinyl)-(3-fluoro-4-propan-2-ylphenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride

(2S,4R)-N-[(R)-(2-amino-3-pyridinyl)-(3-fluoro-4-propan-2-ylphenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride (PubChem CID 175772816) has the molecular formula C20H25ClF2N4O and a molecular weight of 410.90 g/mol. Its IUPAC name is (2S,4R)-N-[(R)-(2-amino-3-pyridinyl)-(3-fluoro-4-propan-2-ylphenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4R)-N-[(R)-(2-amino-3-pyridinyl)-(3-fluoro-4-propan-2-ylphenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
PubChem CID175772816
Molecular FormulaC20H25ClF2N4O
Molecular Weight410.90 g/mol
Exact Mass410.17
IUPAC Name(2S,4R)-N-[(R)-(2-amino-3-pyridinyl)-(3-fluoro-4-propan-2-ylphenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2)c2cccnc2N)cc1F.Cl
InChIInChI=1S/C20H24F2N4O.ClH/c1-11(2)14-6-5-12(8-16(14)22)18(15-4-3-7-24-19(15)23)26-20(27)17-9-13(21)10-25-17;/h3-8,11,13,17-18,25H,9-10H2,1-2H3,(H2,23,24)(H,26,27);1H/t13-,17+,18-;/m1./s1
InChIKeyZSWHJMCCJUEFBH-IKDJSVAXSA-N
XLogP3.25
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(R)-(2-amino-3-pyridinyl)-(3-fluoro-4-propan-2-ylphenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,4R)-N-[(R)-(2-amino-3-pyridinyl)-(3-fluoro-4-propan-2-ylphenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride (CID 175772816) is (2S,4R)-N-[(R)-(2-amino-3-pyridinyl)-(3-fluoro-4-propan-2-ylphenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4R)-N-[(R)-(2-amino-3-pyridinyl)-(3-fluoro-4-propan-2-ylphenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,4R)-N-[(R)-(2-amino-3-pyridinyl)-(3-fluoro-4-propan-2-ylphenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2)c2cccnc2N)cc1F.Cl.
What is the InChIKey of (2S,4R)-N-[(R)-(2-amino-3-pyridinyl)-(3-fluoro-4-propan-2-ylphenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is ZSWHJMCCJUEFBH-IKDJSVAXSA-N. The full InChI is InChI=1S/C20H24F2N4O.ClH/c1-11(2)14-6-5-12(8-16(14)22)18(15-4-3-7-24-19(15)23)26-20(27)17-9-13(21)10-25-17;/h3-8,11,13,17-18,25H,9-10H2,1-2H3,(H2,23,24)(H,26,27);1H/t13-,17+,18-;/m1./s1.
What are the key properties of (2S,4R)-N-[(R)-(2-amino-3-pyridinyl)-(3-fluoro-4-propan-2-ylphenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
(2S,4R)-N-[(R)-(2-amino-3-pyridinyl)-(3-fluoro-4-propan-2-ylphenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 410.90 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(R)-(2-amino-3-pyridinyl)-(3-fluoro-4-propan-2-ylphenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 175772816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).