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

C24H37F2N7O3 — CID 162729701

IUPACacetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-3-(cyclopropylmethyl)imidazolidin-2-one
SMILESCC(=O)O.Cc1nc(/C(N)=C(\CN2CCN(CC3CC3)C2=O)N(C)N)ccc1N1CCCC(F)(F)C1
InChIInChI=1S/C22H33F2N7O.C2H4O2/c1-15-18(31-9-3-8-22(23,24)14-31)7-6-17(27-15)20(25)19(28(2)26)13-30-11-10-29(21(30)32)12-16-4-5-16;1-2(3)4/h6-7,16H,3-5,8-14,25-26H2,1-2H3;1H3,(H,3,4)/b20-19-;
InChIKeyZVPMWACJWFGRBO-BLTQDSCZSA-N
MW509.60 g/mol
LogP2.30
Rot. Bonds7

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

acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-3-(cyclopropylmethyl)imidazolidin-2-one (PubChem CID 162729701) has the molecular formula C24H37F2N7O3 and a molecular weight of 509.60 g/mol. Its IUPAC name is acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-3-(cyclopropylmethyl)imidazolidin-2-one.

Molecular Properties

Compound Nameacetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-3-(cyclopropylmethyl)imidazolidin-2-one
PubChem CID162729701
Molecular FormulaC24H37F2N7O3
Molecular Weight509.60 g/mol
Exact Mass509.29
IUPAC Nameacetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-3-(cyclopropylmethyl)imidazolidin-2-one
SMILESCC(=O)O.Cc1nc(/C(N)=C(\CN2CCN(CC3CC3)C2=O)N(C)N)ccc1N1CCCC(F)(F)C1
InChIInChI=1S/C22H33F2N7O.C2H4O2/c1-15-18(31-9-3-8-22(23,24)14-31)7-6-17(27-15)20(25)19(28(2)26)13-30-11-10-29(21(30)32)12-16-4-5-16;1-2(3)4/h6-7,16H,3-5,8-14,25-26H2,1-2H3;1H3,(H,3,4)/b20-19-;
InChIKeyZVPMWACJWFGRBO-BLTQDSCZSA-N
XLogP2.30
TPSA132.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 52.30
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-methyl-2-pyridinyl]prop-2-enyl]-3-(cyclopropylmethyl)imidazolidin-2-one?
The IUPAC name of acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-3-(cyclopropylmethyl)imidazolidin-2-one (CID 162729701) is acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-3-(cyclopropylmethyl)imidazolidin-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-methyl-2-pyridinyl]prop-2-enyl]-3-(cyclopropylmethyl)imidazolidin-2-one?
The canonical SMILES for acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-3-(cyclopropylmethyl)imidazolidin-2-one is CC(=O)O.Cc1nc(/C(N)=C(\CN2CCN(CC3CC3)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-methyl-2-pyridinyl]prop-2-enyl]-3-(cyclopropylmethyl)imidazolidin-2-one?
The InChIKey is ZVPMWACJWFGRBO-BLTQDSCZSA-N. The full InChI is InChI=1S/C22H33F2N7O.C2H4O2/c1-15-18(31-9-3-8-22(23,24)14-31)7-6-17(27-15)20(25)19(28(2)26)13-30-11-10-29(21(30)32)12-16-4-5-16;1-2(3)4/h6-7,16H,3-5,8-14,25-26H2,1-2H3;1H3,(H,3,4)/b20-19-;.
What are the key properties of acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-3-(cyclopropylmethyl)imidazolidin-2-one?
acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-3-(cyclopropylmethyl)imidazolidin-2-one has a molecular weight of 509.60 g/mol, XLogP of 2.30, 7 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-methyl-2-pyridinyl]prop-2-enyl]-3-(cyclopropylmethyl)imidazolidin-2-one is sourced from PubChem (CID 162729701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).