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

C26H41F2N7O3 — CID 162729722

IUPACacetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-4-(cyclopropylmethyl)-3-methylimidazolidin-2-one
SMILESCC(=O)O.CCc1nc(/C(N)=C(\CN2CC(CC3CC3)N(C)C2=O)N(C)N)ccc1N1CCCC(F)(F)C1
InChIInChI=1S/C24H37F2N7O.C2H4O2/c1-4-18-20(32-11-5-10-24(25,26)15-32)9-8-19(29-18)22(27)21(31(3)28)14-33-13-17(12-16-6-7-16)30(2)23(33)34;1-2(3)4/h8-9,16-17H,4-7,10-15,27-28H2,1-3H3;1H3,(H,3,4)/b22-21-;
InChIKeyRVRCFCNASQSARA-SVXKRPBISA-N
MW537.66 g/mol
LogP2.94
Rot. Bonds8

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]-4-(cyclopropylmethyl)-3-methylimidazolidin-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]-4-(cyclopropylmethyl)-3-methylimidazolidin-2-one (PubChem CID 162729722) has the molecular formula C26H41F2N7O3 and a molecular weight of 537.66 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]-4-(cyclopropylmethyl)-3-methylimidazolidin-2-one.

Molecular Properties

Compound Nameacetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-4-(cyclopropylmethyl)-3-methylimidazolidin-2-one
PubChem CID162729722
Molecular FormulaC26H41F2N7O3
Molecular Weight537.66 g/mol
Exact Mass537.32
IUPAC Nameacetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-4-(cyclopropylmethyl)-3-methylimidazolidin-2-one
SMILESCC(=O)O.CCc1nc(/C(N)=C(\CN2CC(CC3CC3)N(C)C2=O)N(C)N)ccc1N1CCCC(F)(F)C1
InChIInChI=1S/C24H37F2N7O.C2H4O2/c1-4-18-20(32-11-5-10-24(25,26)15-32)9-8-19(29-18)22(27)21(31(3)28)14-33-13-17(12-16-6-7-16)30(2)23(33)34;1-2(3)4/h8-9,16-17H,4-7,10-15,27-28H2,1-3H3;1H3,(H,3,4)/b22-21-;
InChIKeyRVRCFCNASQSARA-SVXKRPBISA-N
XLogP2.94
TPSA132.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-4-(cyclopropylmethyl)-3-methylimidazolidin-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]-4-(cyclopropylmethyl)-3-methylimidazolidin-2-one (CID 162729722) 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]-4-(cyclopropylmethyl)-3-methylimidazolidin-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]-4-(cyclopropylmethyl)-3-methylimidazolidin-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]-4-(cyclopropylmethyl)-3-methylimidazolidin-2-one is CC(=O)O.CCc1nc(/C(N)=C(\CN2CC(CC3CC3)N(C)C2=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]-4-(cyclopropylmethyl)-3-methylimidazolidin-2-one?
The InChIKey is RVRCFCNASQSARA-SVXKRPBISA-N. The full InChI is InChI=1S/C24H37F2N7O.C2H4O2/c1-4-18-20(32-11-5-10-24(25,26)15-32)9-8-19(29-18)22(27)21(31(3)28)14-33-13-17(12-16-6-7-16)30(2)23(33)34;1-2(3)4/h8-9,16-17H,4-7,10-15,27-28H2,1-3H3;1H3,(H,3,4)/b22-21-;.
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]-4-(cyclopropylmethyl)-3-methylimidazolidin-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]-4-(cyclopropylmethyl)-3-methylimidazolidin-2-one has a molecular weight of 537.66 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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]-4-(cyclopropylmethyl)-3-methylimidazolidin-2-one is sourced from PubChem (CID 162729722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).