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-methylimidazolidin-2-one;methylcyclopropane

C25H41F2N7O3 — CID 162729697

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-methylimidazolidin-2-one;methylcyclopropane
SMILESCC(=O)O.CC1CC1.Cc1nc(/C(N)=C(\CN2CCN(C)C2=O)N(C)N)ccc1N1CCCC(F)(F)C1
InChIInChI=1S/C19H29F2N7O.C4H8.C2H4O2/c1-13-15(28-8-4-7-19(20,21)12-28)6-5-14(24-13)17(22)16(26(3)23)11-27-10-9-25(2)18(27)29;1-4-2-3-4;1-2(3)4/h5-6H,4,7-12,22-23H2,1-3H3;4H,2-3H2,1H3;1H3,(H,3,4)/b17-16-;;
InChIKeyNJUWBOXPILNNPL-LSSNYKSTSA-N
MW525.65 g/mol
LogP2.93
Rot. Bonds5

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-methylimidazolidin-2-one;methylcyclopropane

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-methylimidazolidin-2-one;methylcyclopropane (PubChem CID 162729697) has the molecular formula C25H41F2N7O3 and a molecular weight of 525.65 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-methylimidazolidin-2-one;methylcyclopropane.

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-methylimidazolidin-2-one;methylcyclopropane
PubChem CID162729697
Molecular FormulaC25H41F2N7O3
Molecular Weight525.65 g/mol
Exact Mass525.32
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-methylimidazolidin-2-one;methylcyclopropane
SMILESCC(=O)O.CC1CC1.Cc1nc(/C(N)=C(\CN2CCN(C)C2=O)N(C)N)ccc1N1CCCC(F)(F)C1
InChIInChI=1S/C19H29F2N7O.C4H8.C2H4O2/c1-13-15(28-8-4-7-19(20,21)12-28)6-5-14(24-13)17(22)16(26(3)23)11-27-10-9-25(2)18(27)29;1-4-2-3-4;1-2(3)4/h5-6H,4,7-12,22-23H2,1-3H3;4H,2-3H2,1H3;1H3,(H,3,4)/b17-16-;;
InChIKeyNJUWBOXPILNNPL-LSSNYKSTSA-N
XLogP2.93
TPSA132.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 52.93
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-methylimidazolidin-2-one;methylcyclopropane?
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-methylimidazolidin-2-one;methylcyclopropane (CID 162729697) 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-methylimidazolidin-2-one;methylcyclopropane.
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-methylimidazolidin-2-one;methylcyclopropane?
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-methylimidazolidin-2-one;methylcyclopropane is CC(=O)O.CC1CC1.Cc1nc(/C(N)=C(\CN2CCN(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-methyl-2-pyridinyl]prop-2-enyl]-3-methylimidazolidin-2-one;methylcyclopropane?
The InChIKey is NJUWBOXPILNNPL-LSSNYKSTSA-N. The full InChI is InChI=1S/C19H29F2N7O.C4H8.C2H4O2/c1-13-15(28-8-4-7-19(20,21)12-28)6-5-14(24-13)17(22)16(26(3)23)11-27-10-9-25(2)18(27)29;1-4-2-3-4;1-2(3)4/h5-6H,4,7-12,22-23H2,1-3H3;4H,2-3H2,1H3;1H3,(H,3,4)/b17-16-;;.
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-methylimidazolidin-2-one;methylcyclopropane?
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-methylimidazolidin-2-one;methylcyclopropane has a molecular weight of 525.65 g/mol, XLogP of 2.93, 5 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-methylimidazolidin-2-one;methylcyclopropane is sourced from PubChem (CID 162729697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).