(E)-but-2-enedioic acid;(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(5-pyrimidin-5-yl(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl)isoindol-1-amine

C28H20F3N5O4 — CID 118753413

IUPAC(E)-but-2-enedioic acid;(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(5-pyrimidin-5-yl(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl)isoindol-1-amine
SMILESNC1=N[C@](c2ccnc(C(F)F)c2)([14c]2[14cH][14cH][14cH][14c](-c3cncnc3)[14cH]2)c2cccc(F)c21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H16F3N5.C4H4O4/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15;5-3(6)1-2-4(7)8/h1-13,22H,(H2,28,32);1-2H,(H,5,6)(H,7,8)/b;2-1+/t24-;/m0./s1/i1+2,3+2,4+2,9+2,14+2,16+2;
InChIKeyPFELQGNXJDRKDW-WOWHNWHHSA-N
MW559.45 g/mol
LogP4.34
Rot. Bonds6

About (E)-but-2-enedioic acid;(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(5-pyrimidin-5-yl(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl)isoindol-1-amine

(E)-but-2-enedioic acid;(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(5-pyrimidin-5-yl(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl)isoindol-1-amine (PubChem CID 118753413) has the molecular formula C28H20F3N5O4 and a molecular weight of 559.45 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(5-pyrimidin-5-yl(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl)isoindol-1-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(5-pyrimidin-5-yl(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl)isoindol-1-amine
PubChem CID118753413
Molecular FormulaC28H20F3N5O4
Molecular Weight559.45 g/mol
Exact Mass559.17
IUPAC Name(E)-but-2-enedioic acid;(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(5-pyrimidin-5-yl(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl)isoindol-1-amine
SMILESNC1=N[C@](c2ccnc(C(F)F)c2)([14c]2[14cH][14cH][14cH][14c](-c3cncnc3)[14cH]2)c2cccc(F)c21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H16F3N5.C4H4O4/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15;5-3(6)1-2-4(7)8/h1-13,22H,(H2,28,32);1-2H,(H,5,6)(H,7,8)/b;2-1+/t24-;/m0./s1/i1+2,3+2,4+2,9+2,14+2,16+2;
InChIKeyPFELQGNXJDRKDW-WOWHNWHHSA-N
XLogP4.34
TPSA151.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.45
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(5-pyrimidin-5-yl(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl)isoindol-1-amine?
The IUPAC name of (E)-but-2-enedioic acid;(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(5-pyrimidin-5-yl(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl)isoindol-1-amine (CID 118753413) is (E)-but-2-enedioic acid;(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(5-pyrimidin-5-yl(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl)isoindol-1-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(5-pyrimidin-5-yl(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl)isoindol-1-amine?
The canonical SMILES for (E)-but-2-enedioic acid;(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(5-pyrimidin-5-yl(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl)isoindol-1-amine is NC1=N[C@](c2ccnc(C(F)F)c2)([14c]2[14cH][14cH][14cH][14c](-c3cncnc3)[14cH]2)c2cccc(F)c21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(5-pyrimidin-5-yl(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl)isoindol-1-amine?
The InChIKey is PFELQGNXJDRKDW-WOWHNWHHSA-N. The full InChI is InChI=1S/C24H16F3N5.C4H4O4/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15;5-3(6)1-2-4(7)8/h1-13,22H,(H2,28,32);1-2H,(H,5,6)(H,7,8)/b;2-1+/t24-;/m0./s1/i1+2,3+2,4+2,9+2,14+2,16+2;.
What are the key properties of (E)-but-2-enedioic acid;(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(5-pyrimidin-5-yl(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl)isoindol-1-amine?
(E)-but-2-enedioic acid;(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(5-pyrimidin-5-yl(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl)isoindol-1-amine has a molecular weight of 559.45 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(5-pyrimidin-5-yl(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl)isoindol-1-amine is sourced from PubChem (CID 118753413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).