N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-pyrimidin-5-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide

C26H28F2N4O2 — CID 68668149

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-pyrimidin-5-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCCc2ccc(-c3cncnc3)cc21
InChIInChI=1S/C26H28F2N4O2/c1-16(33)32-25(9-17-7-21(27)11-22(28)8-17)26(34)14-31-24-4-2-3-18-5-6-19(10-23(18)24)20-12-29-15-30-13-20/h5-8,10-13,15,24-26,31,34H,2-4,9,14H2,1H3,(H,32,33)/t24-,25-,26+/m0/s1
InChIKeyZTGCSWYPEDPWMR-KKUQBAQOSA-N
MW466.53 g/mol
LogP3.50
Rot. Bonds8

About N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-pyrimidin-5-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-pyrimidin-5-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide (PubChem CID 68668149) has the molecular formula C26H28F2N4O2 and a molecular weight of 466.53 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-pyrimidin-5-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-pyrimidin-5-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
PubChem CID68668149
Molecular FormulaC26H28F2N4O2
Molecular Weight466.53 g/mol
Exact Mass466.22
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-pyrimidin-5-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCCc2ccc(-c3cncnc3)cc21
InChIInChI=1S/C26H28F2N4O2/c1-16(33)32-25(9-17-7-21(27)11-22(28)8-17)26(34)14-31-24-4-2-3-18-5-6-19(10-23(18)24)20-12-29-15-30-13-20/h5-8,10-13,15,24-26,31,34H,2-4,9,14H2,1H3,(H,32,33)/t24-,25-,26+/m0/s1
InChIKeyZTGCSWYPEDPWMR-KKUQBAQOSA-N
XLogP3.50
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-pyrimidin-5-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-pyrimidin-5-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide (CID 68668149) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-pyrimidin-5-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-pyrimidin-5-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-pyrimidin-5-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCCc2ccc(-c3cncnc3)cc21.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-pyrimidin-5-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide?
The InChIKey is ZTGCSWYPEDPWMR-KKUQBAQOSA-N. The full InChI is InChI=1S/C26H28F2N4O2/c1-16(33)32-25(9-17-7-21(27)11-22(28)8-17)26(34)14-31-24-4-2-3-18-5-6-19(10-23(18)24)20-12-29-15-30-13-20/h5-8,10-13,15,24-26,31,34H,2-4,9,14H2,1H3,(H,32,33)/t24-,25-,26+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-pyrimidin-5-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-pyrimidin-5-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide has a molecular weight of 466.53 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-pyrimidin-5-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 68668149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).