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

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

acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-(cyclopropylmethyl)pyridin-2-one (PubChem CID 162729779) has the molecular formula C27H38F2N6O3 and a molecular weight of 532.64 g/mol. Its IUPAC name is acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-(cyclopropylmethyl)pyridin-2-one.

Molecular Properties

Compound Name	acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-(cyclopropylmethyl)pyridin-2-one
PubChem CID	162729779
Molecular Formula	C27H38F2N6O3
Molecular Weight	532.64 g/mol
Exact Mass	532.30
IUPAC Name	acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-(cyclopropylmethyl)pyridin-2-one
SMILES	CC(=O)O.CCc1nc(/C(N)=C(\Cn2cc(CC3CC3)ccc2=O)N(C)N)ccc1N1CCCC(F)(F)C1
InChI	InChI=1S/C25H34F2N6O.C2H4O2/c1-3-19-21(32-12-4-11-25(26,27)16-32)9-8-20(30-19)24(28)22(31(2)29)15-33-14-18(7-10-23(33)34)13-17-5-6-17;1-2(3)4/h7-10,14,17H,3-6,11-13,15-16,28-29H2,1-2H3;1H3,(H,3,4)/b24-22-;
InChIKey	UQJZDRVCXDBKHF-WKKHQKTCSA-N
XLogP	3.22
TPSA	130.71 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-(cyclopropylmethyl)pyridin-2-one?

The IUPAC name of acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-(cyclopropylmethyl)pyridin-2-one (CID 162729779) is acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-(cyclopropylmethyl)pyridin-2-one.

What is the SMILES notation for acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-(cyclopropylmethyl)pyridin-2-one?

The canonical SMILES for acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-(cyclopropylmethyl)pyridin-2-one is CC(=O)O.CCc1nc(/C(N)=C(\Cn2cc(CC3CC3)ccc2=O)N(C)N)ccc1N1CCCC(F)(F)C1.

What is the InChIKey of acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-(cyclopropylmethyl)pyridin-2-one?

The InChIKey is UQJZDRVCXDBKHF-WKKHQKTCSA-N. The full InChI is InChI=1S/C25H34F2N6O.C2H4O2/c1-3-19-21(32-12-4-11-25(26,27)16-32)9-8-20(30-19)24(28)22(31(2)29)15-33-14-18(7-10-23(33)34)13-17-5-6-17;1-2(3)4/h7-10,14,17H,3-6,11-13,15-16,28-29H2,1-2H3;1H3,(H,3,4)/b24-22-;.

What are the key properties of acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-(cyclopropylmethyl)pyridin-2-one?

acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-(cyclopropylmethyl)pyridin-2-one has a molecular weight of 532.64 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-(cyclopropylmethyl)pyridin-2-one is sourced from PubChem (CID 162729779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).