2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[4-(cyclopropylmethyl)-3-methyl-2-oxo-1-pyridinyl]prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid

C28H38F2N6O3 — CID 162729896

IUPAC2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[4-(cyclopropylmethyl)-3-methyl-2-oxo-1-pyridinyl]prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid
SMILESCCc1nc(/C(N)=C(\Cn2ccc(CC3CC3)c(C)c2=O)N(C)N)ccc1N1CC(CC(=O)O)CC(F)(F)C1
InChIInChI=1S/C28H38F2N6O3/c1-4-21-23(36-14-19(12-25(37)38)13-28(29,30)16-36)8-7-22(33-21)26(31)24(34(3)32)15-35-10-9-20(11-18-5-6-18)17(2)27(35)39/h7-10,18-19H,4-6,11-16,31-32H2,1-3H3,(H,37,38)/b26-24-
InChIKeyAHENUXYQFGZGPZ-LCUIJRPUSA-N
MW544.65 g/mol
LogP3.14
Rot. Bonds10

About 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[4-(cyclopropylmethyl)-3-methyl-2-oxo-1-pyridinyl]prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid

2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[4-(cyclopropylmethyl)-3-methyl-2-oxo-1-pyridinyl]prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid (PubChem CID 162729896) has the molecular formula C28H38F2N6O3 and a molecular weight of 544.65 g/mol. Its IUPAC name is 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[4-(cyclopropylmethyl)-3-methyl-2-oxo-1-pyridinyl]prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[4-(cyclopropylmethyl)-3-methyl-2-oxo-1-pyridinyl]prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid
PubChem CID162729896
Molecular FormulaC28H38F2N6O3
Molecular Weight544.65 g/mol
Exact Mass544.30
IUPAC Name2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[4-(cyclopropylmethyl)-3-methyl-2-oxo-1-pyridinyl]prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid
SMILESCCc1nc(/C(N)=C(\Cn2ccc(CC3CC3)c(C)c2=O)N(C)N)ccc1N1CC(CC(=O)O)CC(F)(F)C1
InChIInChI=1S/C28H38F2N6O3/c1-4-21-23(36-14-19(12-25(37)38)13-28(29,30)16-36)8-7-22(33-21)26(31)24(34(3)32)15-35-10-9-20(11-18-5-6-18)17(2)27(35)39/h7-10,18-19H,4-6,11-16,31-32H2,1-3H3,(H,37,38)/b26-24-
InChIKeyAHENUXYQFGZGPZ-LCUIJRPUSA-N
XLogP3.14
TPSA130.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 53.14
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'}

Analyze 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[4-(cyclopropylmethyl)-3-methyl-2-oxo-1-pyridinyl]prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[4-(cyclopropylmethyl)-3-methyl-2-oxo-1-pyridinyl]prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[4-(cyclopropylmethyl)-3-methyl-2-oxo-1-pyridinyl]prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid (CID 162729896) is 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[4-(cyclopropylmethyl)-3-methyl-2-oxo-1-pyridinyl]prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[4-(cyclopropylmethyl)-3-methyl-2-oxo-1-pyridinyl]prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[4-(cyclopropylmethyl)-3-methyl-2-oxo-1-pyridinyl]prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid is CCc1nc(/C(N)=C(\Cn2ccc(CC3CC3)c(C)c2=O)N(C)N)ccc1N1CC(CC(=O)O)CC(F)(F)C1.
What is the InChIKey of 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[4-(cyclopropylmethyl)-3-methyl-2-oxo-1-pyridinyl]prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid?
The InChIKey is AHENUXYQFGZGPZ-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H38F2N6O3/c1-4-21-23(36-14-19(12-25(37)38)13-28(29,30)16-36)8-7-22(33-21)26(31)24(34(3)32)15-35-10-9-20(11-18-5-6-18)17(2)27(35)39/h7-10,18-19H,4-6,11-16,31-32H2,1-3H3,(H,37,38)/b26-24-.
What are the key properties of 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[4-(cyclopropylmethyl)-3-methyl-2-oxo-1-pyridinyl]prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid?
2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[4-(cyclopropylmethyl)-3-methyl-2-oxo-1-pyridinyl]prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid has a molecular weight of 544.65 g/mol, XLogP of 3.14, 10 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-[4-(cyclopropylmethyl)-3-methyl-2-oxo-1-pyridinyl]prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid is sourced from PubChem (CID 162729896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).