2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-4-fluoro-2-methyl-3-pyridinyl]piperidin-3-yl]acetic acid

C25H35FN6O3 — CID 162729855

IUPAC2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-4-fluoro-2-methyl-3-pyridinyl]piperidin-3-yl]acetic acid
SMILESCCCc1ccc(=O)n(C/C(=C(/N)c2cc(F)c(N3CCCC(CC(=O)O)C3)c(C)n2)N(C)N)c1
InChIInChI=1S/C25H35FN6O3/c1-4-6-17-8-9-22(33)32(13-17)15-21(30(3)28)24(27)20-12-19(26)25(16(2)29-20)31-10-5-7-18(14-31)11-23(34)35/h8-9,12-13,18H,4-7,10-11,14-15,27-28H2,1-3H3,(H,34,35)/b24-21-
InChIKeyAEOHAUFAYVRIDH-FLFQWRMESA-N
MW486.59 g/mol
LogP2.47
Rot. Bonds9

About 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-4-fluoro-2-methyl-3-pyridinyl]piperidin-3-yl]acetic acid

2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-4-fluoro-2-methyl-3-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 162729855) has the molecular formula C25H35FN6O3 and a molecular weight of 486.59 g/mol. Its IUPAC name is 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-4-fluoro-2-methyl-3-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-4-fluoro-2-methyl-3-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID162729855
Molecular FormulaC25H35FN6O3
Molecular Weight486.59 g/mol
Exact Mass486.28
IUPAC Name2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-4-fluoro-2-methyl-3-pyridinyl]piperidin-3-yl]acetic acid
SMILESCCCc1ccc(=O)n(C/C(=C(/N)c2cc(F)c(N3CCCC(CC(=O)O)C3)c(C)n2)N(C)N)c1
InChIInChI=1S/C25H35FN6O3/c1-4-6-17-8-9-22(33)32(13-17)15-21(30(3)28)24(27)20-12-19(26)25(16(2)29-20)31-10-5-7-18(14-31)11-23(34)35/h8-9,12-13,18H,4-7,10-11,14-15,27-28H2,1-3H3,(H,34,35)/b24-21-
InChIKeyAEOHAUFAYVRIDH-FLFQWRMESA-N
XLogP2.47
TPSA130.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-4-fluoro-2-methyl-3-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-4-fluoro-2-methyl-3-pyridinyl]piperidin-3-yl]acetic acid (CID 162729855) is 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-4-fluoro-2-methyl-3-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-4-fluoro-2-methyl-3-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-4-fluoro-2-methyl-3-pyridinyl]piperidin-3-yl]acetic acid is CCCc1ccc(=O)n(C/C(=C(/N)c2cc(F)c(N3CCCC(CC(=O)O)C3)c(C)n2)N(C)N)c1.
What is the InChIKey of 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-4-fluoro-2-methyl-3-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is AEOHAUFAYVRIDH-FLFQWRMESA-N. The full InChI is InChI=1S/C25H35FN6O3/c1-4-6-17-8-9-22(33)32(13-17)15-21(30(3)28)24(27)20-12-19(26)25(16(2)29-20)31-10-5-7-18(14-31)11-23(34)35/h8-9,12-13,18H,4-7,10-11,14-15,27-28H2,1-3H3,(H,34,35)/b24-21-.
What are the key properties of 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-4-fluoro-2-methyl-3-pyridinyl]piperidin-3-yl]acetic acid?
2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-4-fluoro-2-methyl-3-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 486.59 g/mol, XLogP of 2.47, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-4-fluoro-2-methyl-3-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 162729855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).