[(3S)-1-[(3Z,5Z)-3-[1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]ethenylamino]hepta-1,3,5-trien-4-yl]piperidin-3-yl]carbamic acid

C26H29F2N5O2 — CID 89240924

IUPAC[(3S)-1-[(3Z,5Z)-3-[1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]ethenylamino]hepta-1,3,5-trien-4-yl]piperidin-3-yl]carbamic acid
SMILESC=C/C(NC(=C)c1nc(-c2c(F)cccc2F)ccc1N)=C(\C=C/C)N1CCC[C@H](NC(=O)O)C1
InChIInChI=1S/C26H29F2N5O2/c1-4-8-23(33-14-7-9-17(15-33)31-26(34)35)21(5-2)30-16(3)25-20(29)12-13-22(32-25)24-18(27)10-6-11-19(24)28/h4-6,8,10-13,17,30-31H,2-3,7,9,14-15,29H2,1H3,(H,34,35)/b8-4-,23-21-/t17-/m0/s1
InChIKeyGYQIBBXVBIJZFT-ODFPIHSCSA-N
MW481.55 g/mol
LogP4.88
Rot. Bonds8

About [(3S)-1-[(3Z,5Z)-3-[1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]ethenylamino]hepta-1,3,5-trien-4-yl]piperidin-3-yl]carbamic acid

[(3S)-1-[(3Z,5Z)-3-[1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]ethenylamino]hepta-1,3,5-trien-4-yl]piperidin-3-yl]carbamic acid (PubChem CID 89240924) has the molecular formula C26H29F2N5O2 and a molecular weight of 481.55 g/mol. Its IUPAC name is [(3S)-1-[(3Z,5Z)-3-[1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]ethenylamino]hepta-1,3,5-trien-4-yl]piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-1-[(3Z,5Z)-3-[1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]ethenylamino]hepta-1,3,5-trien-4-yl]piperidin-3-yl]carbamic acid
PubChem CID89240924
Molecular FormulaC26H29F2N5O2
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Name[(3S)-1-[(3Z,5Z)-3-[1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]ethenylamino]hepta-1,3,5-trien-4-yl]piperidin-3-yl]carbamic acid
SMILESC=C/C(NC(=C)c1nc(-c2c(F)cccc2F)ccc1N)=C(\C=C/C)N1CCC[C@H](NC(=O)O)C1
InChIInChI=1S/C26H29F2N5O2/c1-4-8-23(33-14-7-9-17(15-33)31-26(34)35)21(5-2)30-16(3)25-20(29)12-13-22(32-25)24-18(27)10-6-11-19(24)28/h4-6,8,10-13,17,30-31H,2-3,7,9,14-15,29H2,1H3,(H,34,35)/b8-4-,23-21-/t17-/m0/s1
InChIKeyGYQIBBXVBIJZFT-ODFPIHSCSA-N
XLogP4.88
TPSA103.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(3Z,5Z)-3-[1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]ethenylamino]hepta-1,3,5-trien-4-yl]piperidin-3-yl]carbamic acid?
The IUPAC name of [(3S)-1-[(3Z,5Z)-3-[1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]ethenylamino]hepta-1,3,5-trien-4-yl]piperidin-3-yl]carbamic acid (CID 89240924) is [(3S)-1-[(3Z,5Z)-3-[1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]ethenylamino]hepta-1,3,5-trien-4-yl]piperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S)-1-[(3Z,5Z)-3-[1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]ethenylamino]hepta-1,3,5-trien-4-yl]piperidin-3-yl]carbamic acid?
The canonical SMILES for [(3S)-1-[(3Z,5Z)-3-[1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]ethenylamino]hepta-1,3,5-trien-4-yl]piperidin-3-yl]carbamic acid is C=C/C(NC(=C)c1nc(-c2c(F)cccc2F)ccc1N)=C(\C=C/C)N1CCC[C@H](NC(=O)O)C1.
What is the InChIKey of [(3S)-1-[(3Z,5Z)-3-[1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]ethenylamino]hepta-1,3,5-trien-4-yl]piperidin-3-yl]carbamic acid?
The InChIKey is GYQIBBXVBIJZFT-ODFPIHSCSA-N. The full InChI is InChI=1S/C26H29F2N5O2/c1-4-8-23(33-14-7-9-17(15-33)31-26(34)35)21(5-2)30-16(3)25-20(29)12-13-22(32-25)24-18(27)10-6-11-19(24)28/h4-6,8,10-13,17,30-31H,2-3,7,9,14-15,29H2,1H3,(H,34,35)/b8-4-,23-21-/t17-/m0/s1.
What are the key properties of [(3S)-1-[(3Z,5Z)-3-[1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]ethenylamino]hepta-1,3,5-trien-4-yl]piperidin-3-yl]carbamic acid?
[(3S)-1-[(3Z,5Z)-3-[1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]ethenylamino]hepta-1,3,5-trien-4-yl]piperidin-3-yl]carbamic acid has a molecular weight of 481.55 g/mol, XLogP of 4.88, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(3Z,5Z)-3-[1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]ethenylamino]hepta-1,3,5-trien-4-yl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 89240924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).