(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[ethyl(methyl)amino]-3-hydroxypropanoyl]amino]propanamide

C21H27F2N5O3 — CID 68531591

IUPAC(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[ethyl(methyl)amino]-3-hydroxypropanoyl]amino]propanamide
SMILESCCN(C)[C@@H](CO)C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NCc1ccc(N)nc1
InChIInChI=1S/C21H27F2N5O3/c1-3-28(2)18(12-29)21(31)27-17(9-13-4-6-15(22)16(23)8-13)20(30)26-11-14-5-7-19(24)25-10-14/h4-8,10,17-18,29H,3,9,11-12H2,1-2H3,(H2,24,25)(H,26,30)(H,27,31)/t17-,18-/m0/s1
InChIKeyWBCYDCGUBNTKKL-ROUUACIJSA-N
MW435.48 g/mol
LogP0.60
Rot. Bonds10

About (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[ethyl(methyl)amino]-3-hydroxypropanoyl]amino]propanamide

(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[ethyl(methyl)amino]-3-hydroxypropanoyl]amino]propanamide (PubChem CID 68531591) has the molecular formula C21H27F2N5O3 and a molecular weight of 435.48 g/mol. Its IUPAC name is (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[ethyl(methyl)amino]-3-hydroxypropanoyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[ethyl(methyl)amino]-3-hydroxypropanoyl]amino]propanamide
PubChem CID68531591
Molecular FormulaC21H27F2N5O3
Molecular Weight435.48 g/mol
Exact Mass435.21
IUPAC Name(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[ethyl(methyl)amino]-3-hydroxypropanoyl]amino]propanamide
SMILESCCN(C)[C@@H](CO)C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NCc1ccc(N)nc1
InChIInChI=1S/C21H27F2N5O3/c1-3-28(2)18(12-29)21(31)27-17(9-13-4-6-15(22)16(23)8-13)20(30)26-11-14-5-7-19(24)25-10-14/h4-8,10,17-18,29H,3,9,11-12H2,1-2H3,(H2,24,25)(H,26,30)(H,27,31)/t17-,18-/m0/s1
InChIKeyWBCYDCGUBNTKKL-ROUUACIJSA-N
XLogP0.60
TPSA120.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[ethyl(methyl)amino]-3-hydroxypropanoyl]amino]propanamide?
The IUPAC name of (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[ethyl(methyl)amino]-3-hydroxypropanoyl]amino]propanamide (CID 68531591) is (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[ethyl(methyl)amino]-3-hydroxypropanoyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[ethyl(methyl)amino]-3-hydroxypropanoyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[ethyl(methyl)amino]-3-hydroxypropanoyl]amino]propanamide is CCN(C)[C@@H](CO)C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NCc1ccc(N)nc1.
What is the InChIKey of (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[ethyl(methyl)amino]-3-hydroxypropanoyl]amino]propanamide?
The InChIKey is WBCYDCGUBNTKKL-ROUUACIJSA-N. The full InChI is InChI=1S/C21H27F2N5O3/c1-3-28(2)18(12-29)21(31)27-17(9-13-4-6-15(22)16(23)8-13)20(30)26-11-14-5-7-19(24)25-10-14/h4-8,10,17-18,29H,3,9,11-12H2,1-2H3,(H2,24,25)(H,26,30)(H,27,31)/t17-,18-/m0/s1.
What are the key properties of (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[ethyl(methyl)amino]-3-hydroxypropanoyl]amino]propanamide?
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[ethyl(methyl)amino]-3-hydroxypropanoyl]amino]propanamide has a molecular weight of 435.48 g/mol, XLogP of 0.60, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[ethyl(methyl)amino]-3-hydroxypropanoyl]amino]propanamide is sourced from PubChem (CID 68531591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).